(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-methylamino]piperidin-1-yl]pentyl]prop-2-enamide

C30H37Cl2N3O3 — CID 44534185

IUPAC(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-methylamino]piperidin-1-yl]pentyl]prop-2-enamide
SMILESCOc1ccccc1/C=C/C(=O)N(C)C1CCN(CCCCCNC(=O)/C=C/c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C30H37Cl2N3O3/c1-34(30(37)15-12-24-8-4-5-9-28(24)38-2)25-16-20-35(21-17-25)19-7-3-6-18-33-29(36)14-11-23-10-13-26(31)27(32)22-23/h4-5,8-15,22,25H,3,6-7,16-21H2,1-2H3,(H,33,36)/b14-11+,15-12+
InChIKeyRKLXXGFIBOMYIS-LCPPQYOVSA-N
MW558.55 g/mol
LogP5.94
Rot. Bonds12

About (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-methylamino]piperidin-1-yl]pentyl]prop-2-enamide

(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-methylamino]piperidin-1-yl]pentyl]prop-2-enamide (PubChem CID 44534185) has the molecular formula C30H37Cl2N3O3 and a molecular weight of 558.55 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-methylamino]piperidin-1-yl]pentyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-methylamino]piperidin-1-yl]pentyl]prop-2-enamide
PubChem CID44534185
Molecular FormulaC30H37Cl2N3O3
Molecular Weight558.55 g/mol
Exact Mass557.22
IUPAC Name(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-methylamino]piperidin-1-yl]pentyl]prop-2-enamide
SMILESCOc1ccccc1/C=C/C(=O)N(C)C1CCN(CCCCCNC(=O)/C=C/c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C30H37Cl2N3O3/c1-34(30(37)15-12-24-8-4-5-9-28(24)38-2)25-16-20-35(21-17-25)19-7-3-6-18-33-29(36)14-11-23-10-13-26(31)27(32)22-23/h4-5,8-15,22,25H,3,6-7,16-21H2,1-2H3,(H,33,36)/b14-11+,15-12+
InChIKeyRKLXXGFIBOMYIS-LCPPQYOVSA-N
XLogP5.94
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.55
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-methylamino]piperidin-1-yl]pentyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-methylamino]piperidin-1-yl]pentyl]prop-2-enamide (CID 44534185) is (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-methylamino]piperidin-1-yl]pentyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-methylamino]piperidin-1-yl]pentyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-methylamino]piperidin-1-yl]pentyl]prop-2-enamide is COc1ccccc1/C=C/C(=O)N(C)C1CCN(CCCCCNC(=O)/C=C/c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-methylamino]piperidin-1-yl]pentyl]prop-2-enamide?
The InChIKey is RKLXXGFIBOMYIS-LCPPQYOVSA-N. The full InChI is InChI=1S/C30H37Cl2N3O3/c1-34(30(37)15-12-24-8-4-5-9-28(24)38-2)25-16-20-35(21-17-25)19-7-3-6-18-33-29(36)14-11-23-10-13-26(31)27(32)22-23/h4-5,8-15,22,25H,3,6-7,16-21H2,1-2H3,(H,33,36)/b14-11+,15-12+.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-methylamino]piperidin-1-yl]pentyl]prop-2-enamide?
(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-methylamino]piperidin-1-yl]pentyl]prop-2-enamide has a molecular weight of 558.55 g/mol, XLogP of 5.94, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-methylamino]piperidin-1-yl]pentyl]prop-2-enamide is sourced from PubChem (CID 44534185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).