4-(2-aminoethyl)-N,N-dimethylaniline;(Z)-N-[2-[4-(dimethylamino)phenyl]ethyl]-4-[4-[[5-[4-(dimethylamino)phenyl]-2-pyridinyl]oxy]piperidin-1-yl]-4-oxobut-2-enamide;(E)-4-[4-[[5-[4-(dimethylamino)phenyl]-2-pyridinyl]oxy]piperidin-1-yl]-4-oxobut-2-enoic acid;N,N-dimethyl-4-(6-piperidin-4-yloxy-3-pyridinyl)aniline;furan-2,5-dione

C86H105N13O11 — CID 167604999

IUPAC4-(2-aminoethyl)-N,N-dimethylaniline;(Z)-N-[2-[4-(dimethylamino)phenyl]ethyl]-4-[4-[[5-[4-(dimethylamino)phenyl]-2-pyridinyl]oxy]piperidin-1-yl]-4-oxobut-2-enamide;(E)-4-[4-[[5-[4-(dimethylamino)phenyl]-2-pyridinyl]oxy]piperidin-1-yl]-4-oxobut-2-enoic acid;N,N-dimethyl-4-(6-piperidin-4-yloxy-3-pyridinyl)aniline;furan-2,5-dione
SMILESCN(C)c1ccc(-c2ccc(OC3CCN(C(=O)/C=C/C(=O)O)CC3)nc2)cc1.CN(C)c1ccc(-c2ccc(OC3CCNCC3)nc2)cc1.CN(C)c1ccc(CCN)cc1.CN(C)c1ccc(CCNC(=O)/C=C\C(=O)N2CCC(Oc3ccc(-c4ccc(N(C)C)cc4)cn3)CC2)cc1.O=C1C=CC(=O)O1
InChIInChI=1S/C32H39N5O3.C22H25N3O4.C18H23N3O.C10H16N2.C4H2O3/c1-35(2)27-10-5-24(6-11-27)17-20-33-30(38)14-16-32(39)37-21-18-29(19-22-37)40-31-15-9-26(23-34-31)25-7-12-28(13-8-25)36(3)4;1-24(2)18-6-3-16(4-7-18)17-5-8-20(23-15-17)29-19-11-13-25(14-12-19)21(26)9-10-22(27)28;1-21(2)16-6-3-14(4-7-16)15-5-8-18(20-13-15)22-17-9-11-19-12-10-17;1-12(2)10-5-3-9(4-6-10)7-8-11;5-3-1-2-4(6)7-3/h5-16,23,29H,17-22H2,1-4H3,(H,33,38);3-10,15,19H,11-14H2,1-2H3,(H,27,28);3-8,13,17,19H,9-12H2,1-2H3;3-6H,7-8,11H2,1-2H3;1-2H/b16-14-;10-9+;;;
InChIKeyKGLYDDACOIQJHN-UKNPFHPGSA-N
MW1496.87 g/mol
LogP10.82
Rot. Bonds23

About 4-(2-aminoethyl)-N,N-dimethylaniline;(Z)-N-[2-[4-(dimethylamino)phenyl]ethyl]-4-[4-[[5-[4-(dimethylamino)phenyl]-2-pyridinyl]oxy]piperidin-1-yl]-4-oxobut-2-enamide;(E)-4-[4-[[5-[4-(dimethylamino)phenyl]-2-pyridinyl]oxy]piperidin-1-yl]-4-oxobut-2-enoic acid;N,N-dimethyl-4-(6-piperidin-4-yloxy-3-pyridinyl)aniline;furan-2,5-dione

4-(2-aminoethyl)-N,N-dimethylaniline;(Z)-N-[2-[4-(dimethylamino)phenyl]ethyl]-4-[4-[[5-[4-(dimethylamino)phenyl]-2-pyridinyl]oxy]piperidin-1-yl]-4-oxobut-2-enamide;(E)-4-[4-[[5-[4-(dimethylamino)phenyl]-2-pyridinyl]oxy]piperidin-1-yl]-4-oxobut-2-enoic acid;N,N-dimethyl-4-(6-piperidin-4-yloxy-3-pyridinyl)aniline;furan-2,5-dione (PubChem CID 167604999) has the molecular formula C86H105N13O11 and a molecular weight of 1496.87 g/mol. Its IUPAC name is 4-(2-aminoethyl)-N,N-dimethylaniline;(Z)-N-[2-[4-(dimethylamino)phenyl]ethyl]-4-[4-[[5-[4-(dimethylamino)phenyl]-2-pyridinyl]oxy]piperidin-1-yl]-4-oxobut-2-enamide;(E)-4-[4-[[5-[4-(dimethylamino)phenyl]-2-pyridinyl]oxy]piperidin-1-yl]-4-oxobut-2-enoic acid;N,N-dimethyl-4-(6-piperidin-4-yloxy-3-pyridinyl)aniline;furan-2,5-dione.

Molecular Properties

Compound Name4-(2-aminoethyl)-N,N-dimethylaniline;(Z)-N-[2-[4-(dimethylamino)phenyl]ethyl]-4-[4-[[5-[4-(dimethylamino)phenyl]-2-pyridinyl]oxy]piperidin-1-yl]-4-oxobut-2-enamide;(E)-4-[4-[[5-[4-(dimethylamino)phenyl]-2-pyridinyl]oxy]piperidin-1-yl]-4-oxobut-2-enoic acid;N,N-dimethyl-4-(6-piperidin-4-yloxy-3-pyridinyl)aniline;furan-2,5-dione
PubChem CID167604999
Molecular FormulaC86H105N13O11
Molecular Weight1496.87 g/mol
Exact Mass1495.81
IUPAC Name4-(2-aminoethyl)-N,N-dimethylaniline;(Z)-N-[2-[4-(dimethylamino)phenyl]ethyl]-4-[4-[[5-[4-(dimethylamino)phenyl]-2-pyridinyl]oxy]piperidin-1-yl]-4-oxobut-2-enamide;(E)-4-[4-[[5-[4-(dimethylamino)phenyl]-2-pyridinyl]oxy]piperidin-1-yl]-4-oxobut-2-enoic acid;N,N-dimethyl-4-(6-piperidin-4-yloxy-3-pyridinyl)aniline;furan-2,5-dione
SMILESCN(C)c1ccc(-c2ccc(OC3CCN(C(=O)/C=C/C(=O)O)CC3)nc2)cc1.CN(C)c1ccc(-c2ccc(OC3CCNCC3)nc2)cc1.CN(C)c1ccc(CCN)cc1.CN(C)c1ccc(CCNC(=O)/C=C\C(=O)N2CCC(Oc3ccc(-c4ccc(N(C)C)cc4)cn3)CC2)cc1.O=C1C=CC(=O)O1
InChIInChI=1S/C32H39N5O3.C22H25N3O4.C18H23N3O.C10H16N2.C4H2O3/c1-35(2)27-10-5-24(6-11-27)17-20-33-30(38)14-16-32(39)37-21-18-29(19-22-37)40-31-15-9-26(23-34-31)25-7-12-28(13-8-25)36(3)4;1-24(2)18-6-3-16(4-7-18)17-5-8-20(23-15-17)29-19-11-13-25(14-12-19)21(26)9-10-22(27)28;1-21(2)16-6-3-14(4-7-16)15-5-8-18(20-13-15)22-17-9-11-19-12-10-17;1-12(2)10-5-3-9(4-6-10)7-8-11;5-3-1-2-4(6)7-3/h5-16,23,29H,17-22H2,1-4H3,(H,33,38);3-10,15,19H,11-14H2,1-2H3,(H,27,28);3-8,13,17,19H,9-12H2,1-2H3;3-6H,7-8,11H2,1-2H3;1-2H/b16-14-;10-9+;;;
InChIKeyKGLYDDACOIQJHN-UKNPFHPGSA-N
XLogP10.82
TPSA271.00 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds23
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001496.87
LogP ≤ 510.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-(2-aminoethyl)-N,N-dimethylaniline;(Z)-N-[2-[4-(dimethylamino)phenyl]ethyl]-4-[4-[[5-[4-(dimethylamino)phenyl]-2-pyridinyl]oxy]piperidin-1-yl]-4-oxobut-2-enamide;(E)-4-[4-[[5-[4-(dimethylamino)phenyl]-2-pyridinyl]oxy]piperidin-1-yl]-4-oxobut-2-enoic acid;N,N-dimethyl-4-(6-piperidin-4-yloxy-3-pyridinyl)aniline;furan-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-N,N-dimethylaniline;(Z)-N-[2-[4-(dimethylamino)phenyl]ethyl]-4-[4-[[5-[4-(dimethylamino)phenyl]-2-pyridinyl]oxy]piperidin-1-yl]-4-oxobut-2-enamide;(E)-4-[4-[[5-[4-(dimethylamino)phenyl]-2-pyridinyl]oxy]piperidin-1-yl]-4-oxobut-2-enoic acid;N,N-dimethyl-4-(6-piperidin-4-yloxy-3-pyridinyl)aniline;furan-2,5-dione?
The IUPAC name of 4-(2-aminoethyl)-N,N-dimethylaniline;(Z)-N-[2-[4-(dimethylamino)phenyl]ethyl]-4-[4-[[5-[4-(dimethylamino)phenyl]-2-pyridinyl]oxy]piperidin-1-yl]-4-oxobut-2-enamide;(E)-4-[4-[[5-[4-(dimethylamino)phenyl]-2-pyridinyl]oxy]piperidin-1-yl]-4-oxobut-2-enoic acid;N,N-dimethyl-4-(6-piperidin-4-yloxy-3-pyridinyl)aniline;furan-2,5-dione (CID 167604999) is 4-(2-aminoethyl)-N,N-dimethylaniline;(Z)-N-[2-[4-(dimethylamino)phenyl]ethyl]-4-[4-[[5-[4-(dimethylamino)phenyl]-2-pyridinyl]oxy]piperidin-1-yl]-4-oxobut-2-enamide;(E)-4-[4-[[5-[4-(dimethylamino)phenyl]-2-pyridinyl]oxy]piperidin-1-yl]-4-oxobut-2-enoic acid;N,N-dimethyl-4-(6-piperidin-4-yloxy-3-pyridinyl)aniline;furan-2,5-dione.
What is the SMILES notation for 4-(2-aminoethyl)-N,N-dimethylaniline;(Z)-N-[2-[4-(dimethylamino)phenyl]ethyl]-4-[4-[[5-[4-(dimethylamino)phenyl]-2-pyridinyl]oxy]piperidin-1-yl]-4-oxobut-2-enamide;(E)-4-[4-[[5-[4-(dimethylamino)phenyl]-2-pyridinyl]oxy]piperidin-1-yl]-4-oxobut-2-enoic acid;N,N-dimethyl-4-(6-piperidin-4-yloxy-3-pyridinyl)aniline;furan-2,5-dione?
The canonical SMILES for 4-(2-aminoethyl)-N,N-dimethylaniline;(Z)-N-[2-[4-(dimethylamino)phenyl]ethyl]-4-[4-[[5-[4-(dimethylamino)phenyl]-2-pyridinyl]oxy]piperidin-1-yl]-4-oxobut-2-enamide;(E)-4-[4-[[5-[4-(dimethylamino)phenyl]-2-pyridinyl]oxy]piperidin-1-yl]-4-oxobut-2-enoic acid;N,N-dimethyl-4-(6-piperidin-4-yloxy-3-pyridinyl)aniline;furan-2,5-dione is CN(C)c1ccc(-c2ccc(OC3CCN(C(=O)/C=C/C(=O)O)CC3)nc2)cc1.CN(C)c1ccc(-c2ccc(OC3CCNCC3)nc2)cc1.CN(C)c1ccc(CCN)cc1.CN(C)c1ccc(CCNC(=O)/C=C\C(=O)N2CCC(Oc3ccc(-c4ccc(N(C)C)cc4)cn3)CC2)cc1.O=C1C=CC(=O)O1.
What is the InChIKey of 4-(2-aminoethyl)-N,N-dimethylaniline;(Z)-N-[2-[4-(dimethylamino)phenyl]ethyl]-4-[4-[[5-[4-(dimethylamino)phenyl]-2-pyridinyl]oxy]piperidin-1-yl]-4-oxobut-2-enamide;(E)-4-[4-[[5-[4-(dimethylamino)phenyl]-2-pyridinyl]oxy]piperidin-1-yl]-4-oxobut-2-enoic acid;N,N-dimethyl-4-(6-piperidin-4-yloxy-3-pyridinyl)aniline;furan-2,5-dione?
The InChIKey is KGLYDDACOIQJHN-UKNPFHPGSA-N. The full InChI is InChI=1S/C32H39N5O3.C22H25N3O4.C18H23N3O.C10H16N2.C4H2O3/c1-35(2)27-10-5-24(6-11-27)17-20-33-30(38)14-16-32(39)37-21-18-29(19-22-37)40-31-15-9-26(23-34-31)25-7-12-28(13-8-25)36(3)4;1-24(2)18-6-3-16(4-7-18)17-5-8-20(23-15-17)29-19-11-13-25(14-12-19)21(26)9-10-22(27)28;1-21(2)16-6-3-14(4-7-16)15-5-8-18(20-13-15)22-17-9-11-19-12-10-17;1-12(2)10-5-3-9(4-6-10)7-8-11;5-3-1-2-4(6)7-3/h5-16,23,29H,17-22H2,1-4H3,(H,33,38);3-10,15,19H,11-14H2,1-2H3,(H,27,28);3-8,13,17,19H,9-12H2,1-2H3;3-6H,7-8,11H2,1-2H3;1-2H/b16-14-;10-9+;;;.
What are the key properties of 4-(2-aminoethyl)-N,N-dimethylaniline;(Z)-N-[2-[4-(dimethylamino)phenyl]ethyl]-4-[4-[[5-[4-(dimethylamino)phenyl]-2-pyridinyl]oxy]piperidin-1-yl]-4-oxobut-2-enamide;(E)-4-[4-[[5-[4-(dimethylamino)phenyl]-2-pyridinyl]oxy]piperidin-1-yl]-4-oxobut-2-enoic acid;N,N-dimethyl-4-(6-piperidin-4-yloxy-3-pyridinyl)aniline;furan-2,5-dione?
4-(2-aminoethyl)-N,N-dimethylaniline;(Z)-N-[2-[4-(dimethylamino)phenyl]ethyl]-4-[4-[[5-[4-(dimethylamino)phenyl]-2-pyridinyl]oxy]piperidin-1-yl]-4-oxobut-2-enamide;(E)-4-[4-[[5-[4-(dimethylamino)phenyl]-2-pyridinyl]oxy]piperidin-1-yl]-4-oxobut-2-enoic acid;N,N-dimethyl-4-(6-piperidin-4-yloxy-3-pyridinyl)aniline;furan-2,5-dione has a molecular weight of 1496.87 g/mol, XLogP of 10.82, 23 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-N,N-dimethylaniline;(Z)-N-[2-[4-(dimethylamino)phenyl]ethyl]-4-[4-[[5-[4-(dimethylamino)phenyl]-2-pyridinyl]oxy]piperidin-1-yl]-4-oxobut-2-enamide;(E)-4-[4-[[5-[4-(dimethylamino)phenyl]-2-pyridinyl]oxy]piperidin-1-yl]-4-oxobut-2-enoic acid;N,N-dimethyl-4-(6-piperidin-4-yloxy-3-pyridinyl)aniline;furan-2,5-dione is sourced from PubChem (CID 167604999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).