4-[(E)-3-[[2-[4-(dimethylamino)anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N,N-dimethylbenzamide

C22H26N4O3 — CID 110615421

IUPAC4-[(E)-3-[[2-[4-(dimethylamino)anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(/C=C/C(=O)NCC(=O)Nc2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C22H26N4O3/c1-25(2)19-12-10-18(11-13-19)24-21(28)15-23-20(27)14-7-16-5-8-17(9-6-16)22(29)26(3)4/h5-14H,15H2,1-4H3,(H,23,27)(H,24,28)/b14-7+
InChIKeyBXAWRVWNABWTQX-VGOFMYFVSA-N
MW394.48 g/mol
LogP2.22
Rot. Bonds7

About 4-[(E)-3-[[2-[4-(dimethylamino)anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N,N-dimethylbenzamide

4-[(E)-3-[[2-[4-(dimethylamino)anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N,N-dimethylbenzamide (PubChem CID 110615421) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is 4-[(E)-3-[[2-[4-(dimethylamino)anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[(E)-3-[[2-[4-(dimethylamino)anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N,N-dimethylbenzamide
PubChem CID110615421
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name4-[(E)-3-[[2-[4-(dimethylamino)anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(/C=C/C(=O)NCC(=O)Nc2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C22H26N4O3/c1-25(2)19-12-10-18(11-13-19)24-21(28)15-23-20(27)14-7-16-5-8-17(9-6-16)22(29)26(3)4/h5-14H,15H2,1-4H3,(H,23,27)(H,24,28)/b14-7+
InChIKeyBXAWRVWNABWTQX-VGOFMYFVSA-N
XLogP2.22
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-4-[(E)-3-[[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]benzamide
CID 110427027
N,N-dimethyl-4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]benzamide
CID 17231503
4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N,N-dimethylbenzamide
CID 7729326
4-[3-[[2-(4-bromoanilino)-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 55878504
3-[4-(dimethylamino)phenyl]-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]prop-2-enamide
CID 71882865
(E)-N-[2-(4-methylanilino)-2-oxoethyl]-3-phenylprop-2-enamide
CID 9411615
N,N'-bis[4-(dimethylcarbamoyl)phenyl]propanediamide
CID 17368155
3-[4-(dimethylamino)phenyl]-N-propylprop-2-enamide
CID 73010677
4-[(E)-3-(3-bromo-4-methylanilino)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide
CID 110300748
N,N-dimethyl-4-[(E)-3-oxo-3-(4-propan-2-yloxyanilino)prop-1-enyl]benzamide
CID 110300756
(E)-3-[4-(dimethylamino)phenyl]-N-hydroxyprop-2-enamide
CID 11956153
methyl 4-[(E)-3-[[4-(dimethylcarbamoyl)phenyl]methylamino]-3-oxoprop-1-enyl]benzoate
CID 134052075

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[[2-[4-(dimethylamino)anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[(E)-3-[[2-[4-(dimethylamino)anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N,N-dimethylbenzamide (CID 110615421) is 4-[(E)-3-[[2-[4-(dimethylamino)anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[(E)-3-[[2-[4-(dimethylamino)anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[(E)-3-[[2-[4-(dimethylamino)anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(/C=C/C(=O)NCC(=O)Nc2ccc(N(C)C)cc2)cc1.
What is the InChIKey of 4-[(E)-3-[[2-[4-(dimethylamino)anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N,N-dimethylbenzamide?
The InChIKey is BXAWRVWNABWTQX-VGOFMYFVSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-25(2)19-12-10-18(11-13-19)24-21(28)15-23-20(27)14-7-16-5-8-17(9-6-16)22(29)26(3)4/h5-14H,15H2,1-4H3,(H,23,27)(H,24,28)/b14-7+.
What are the key properties of 4-[(E)-3-[[2-[4-(dimethylamino)anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N,N-dimethylbenzamide?
4-[(E)-3-[[2-[4-(dimethylamino)anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N,N-dimethylbenzamide has a molecular weight of 394.48 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[[2-[4-(dimethylamino)anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 110615421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).