3-[4-[[(1-acetylpiperidin-4-yl)-methylamino]methyl]phenyl]-N-[4-(4-chlorophenyl)phenyl]prop-2-enamide

C30H32ClN3O2 — CID 76581252

IUPAC3-[4-[[(1-acetylpiperidin-4-yl)-methylamino]methyl]phenyl]-N-[4-(4-chlorophenyl)phenyl]prop-2-enamide
SMILESCC(=O)N1CCC(N(C)Cc2ccc(C=CC(=O)Nc3ccc(-c4ccc(Cl)cc4)cc3)cc2)CC1
InChIInChI=1S/C30H32ClN3O2/c1-22(35)34-19-17-29(18-20-34)33(2)21-24-5-3-23(4-6-24)7-16-30(36)32-28-14-10-26(11-15-28)25-8-12-27(31)13-9-25/h3-16,29H,17-21H2,1-2H3,(H,32,36)
InChIKeyQWRNXADHXCQOBR-UHFFFAOYSA-N
MW502.06 g/mol
LogP6.10
Rot. Bonds7

About 3-[4-[[(1-acetylpiperidin-4-yl)-methylamino]methyl]phenyl]-N-[4-(4-chlorophenyl)phenyl]prop-2-enamide

3-[4-[[(1-acetylpiperidin-4-yl)-methylamino]methyl]phenyl]-N-[4-(4-chlorophenyl)phenyl]prop-2-enamide (PubChem CID 76581252) has the molecular formula C30H32ClN3O2 and a molecular weight of 502.06 g/mol. Its IUPAC name is 3-[4-[[(1-acetylpiperidin-4-yl)-methylamino]methyl]phenyl]-N-[4-(4-chlorophenyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-[4-[[(1-acetylpiperidin-4-yl)-methylamino]methyl]phenyl]-N-[4-(4-chlorophenyl)phenyl]prop-2-enamide
PubChem CID76581252
Molecular FormulaC30H32ClN3O2
Molecular Weight502.06 g/mol
Exact Mass501.22
IUPAC Name3-[4-[[(1-acetylpiperidin-4-yl)-methylamino]methyl]phenyl]-N-[4-(4-chlorophenyl)phenyl]prop-2-enamide
SMILESCC(=O)N1CCC(N(C)Cc2ccc(C=CC(=O)Nc3ccc(-c4ccc(Cl)cc4)cc3)cc2)CC1
InChIInChI=1S/C30H32ClN3O2/c1-22(35)34-19-17-29(18-20-34)33(2)21-24-5-3-23(4-6-24)7-16-30(36)32-28-14-10-26(11-15-28)25-8-12-27(31)13-9-25/h3-16,29H,17-21H2,1-2H3,(H,32,36)
InChIKeyQWRNXADHXCQOBR-UHFFFAOYSA-N
XLogP6.10
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.06
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-chlorophenyl)phenyl]-3-[4-[(cyclopropylamino)methyl]phenyl]prop-2-enamide
CID 68819108
3-(4-chlorophenyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide
CID 925582
(E)-3-[4-(8-azaspiro[4.5]decan-8-ylmethyl)phenyl]-N-[4-(4-chlorophenyl)phenyl]prop-2-enamide
CID 68816858
3-(4-chlorophenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide
CID 1493876
3-(4-chlorophenyl)-N-[4-(4-methylpiperidin-1-yl)phenyl]prop-2-enamide
CID 3699776
N-(4-butylphenyl)-3-(4-chlorophenyl)prop-2-enamide
CID 4090425
(E)-N-[4-(4-chlorophenyl)phenyl]-3-[4-(dimethoxymethyl)phenyl]prop-2-enamide
CID 68819697
3-(4-chlorophenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 3267972
(E)-3-(4-chlorophenyl)-N-[4-(3-methoxypiperidin-1-yl)phenyl]prop-2-enamide
CID 121141603
N-(4-chlorophenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 763457
(E)-3-(4-chlorophenyl)-N-(4-iodophenyl)prop-2-enamide
CID 1179042
(E)-3-(3,4-dichlorophenyl)-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]prop-2-enamide
CID 108760689

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(1-acetylpiperidin-4-yl)-methylamino]methyl]phenyl]-N-[4-(4-chlorophenyl)phenyl]prop-2-enamide?
The IUPAC name of 3-[4-[[(1-acetylpiperidin-4-yl)-methylamino]methyl]phenyl]-N-[4-(4-chlorophenyl)phenyl]prop-2-enamide (CID 76581252) is 3-[4-[[(1-acetylpiperidin-4-yl)-methylamino]methyl]phenyl]-N-[4-(4-chlorophenyl)phenyl]prop-2-enamide.
What is the SMILES notation for 3-[4-[[(1-acetylpiperidin-4-yl)-methylamino]methyl]phenyl]-N-[4-(4-chlorophenyl)phenyl]prop-2-enamide?
The canonical SMILES for 3-[4-[[(1-acetylpiperidin-4-yl)-methylamino]methyl]phenyl]-N-[4-(4-chlorophenyl)phenyl]prop-2-enamide is CC(=O)N1CCC(N(C)Cc2ccc(C=CC(=O)Nc3ccc(-c4ccc(Cl)cc4)cc3)cc2)CC1.
What is the InChIKey of 3-[4-[[(1-acetylpiperidin-4-yl)-methylamino]methyl]phenyl]-N-[4-(4-chlorophenyl)phenyl]prop-2-enamide?
The InChIKey is QWRNXADHXCQOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN3O2/c1-22(35)34-19-17-29(18-20-34)33(2)21-24-5-3-23(4-6-24)7-16-30(36)32-28-14-10-26(11-15-28)25-8-12-27(31)13-9-25/h3-16,29H,17-21H2,1-2H3,(H,32,36).
What are the key properties of 3-[4-[[(1-acetylpiperidin-4-yl)-methylamino]methyl]phenyl]-N-[4-(4-chlorophenyl)phenyl]prop-2-enamide?
3-[4-[[(1-acetylpiperidin-4-yl)-methylamino]methyl]phenyl]-N-[4-(4-chlorophenyl)phenyl]prop-2-enamide has a molecular weight of 502.06 g/mol, XLogP of 6.10, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(1-acetylpiperidin-4-yl)-methylamino]methyl]phenyl]-N-[4-(4-chlorophenyl)phenyl]prop-2-enamide is sourced from PubChem (CID 76581252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).