(E)-3-(2-chlorophenyl)-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]prop-2-enamide

C23H27ClN2O — CID 99996071

IUPAC(E)-3-(2-chlorophenyl)-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]prop-2-enamide
SMILESCC1CCN(c2ccc([C@H](C)NC(=O)/C=C/c3ccccc3Cl)cc2)CC1
InChIInChI=1S/C23H27ClN2O/c1-17-13-15-26(16-14-17)21-10-7-19(8-11-21)18(2)25-23(27)12-9-20-5-3-4-6-22(20)24/h3-12,17-18H,13-16H2,1-2H3,(H,25,27)/b12-9+/t18-/m0/s1
InChIKeyWSJHXZSXLIJKNX-PEKVBPLLSA-N
MW382.94 g/mol
LogP5.47
Rot. Bonds5

About (E)-3-(2-chlorophenyl)-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]prop-2-enamide

(E)-3-(2-chlorophenyl)-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]prop-2-enamide (PubChem CID 99996071) has the molecular formula C23H27ClN2O and a molecular weight of 382.94 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]prop-2-enamide
PubChem CID99996071
Molecular FormulaC23H27ClN2O
Molecular Weight382.94 g/mol
Exact Mass382.18
IUPAC Name(E)-3-(2-chlorophenyl)-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]prop-2-enamide
SMILESCC1CCN(c2ccc([C@H](C)NC(=O)/C=C/c3ccccc3Cl)cc2)CC1
InChIInChI=1S/C23H27ClN2O/c1-17-13-15-26(16-14-17)21-10-7-19(8-11-21)18(2)25-23(27)12-9-20-5-3-4-6-22(20)24/h3-12,17-18H,13-16H2,1-2H3,(H,25,27)/b12-9+/t18-/m0/s1
InChIKeyWSJHXZSXLIJKNX-PEKVBPLLSA-N
XLogP5.47
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.94
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2,4-dichlorophenyl)-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]prop-2-enamide
CID 99996241
2-chloro-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]benzamide
CID 99994165
(E)-3-(4-tert-butylphenyl)-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]prop-2-enamide
CID 99998222
1-(2-chlorophenyl)-3-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]thiourea
CID 100712186
(E)-3-(2-methoxyphenyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]prop-2-enamide
CID 125042562
(E)-3-(4-chlorophenyl)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]prop-2-enamide
CID 132657685
1-benzyl-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide
CID 94013631
N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-methylsulfanylbenzamide
CID 132655322
3-(2-chlorophenyl)-N-(1-phenylethylcarbamothioyl)prop-2-enamide
CID 4508709
(E)-3-(2-chlorophenyl)-N-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 100508734
2-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 100736246
(E)-3-(2-chlorophenyl)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 30381442

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]prop-2-enamide (CID 99996071) is (E)-3-(2-chlorophenyl)-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]prop-2-enamide is CC1CCN(c2ccc([C@H](C)NC(=O)/C=C/c3ccccc3Cl)cc2)CC1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]prop-2-enamide?
The InChIKey is WSJHXZSXLIJKNX-PEKVBPLLSA-N. The full InChI is InChI=1S/C23H27ClN2O/c1-17-13-15-26(16-14-17)21-10-7-19(8-11-21)18(2)25-23(27)12-9-20-5-3-4-6-22(20)24/h3-12,17-18H,13-16H2,1-2H3,(H,25,27)/b12-9+/t18-/m0/s1.
What are the key properties of (E)-3-(2-chlorophenyl)-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]prop-2-enamide?
(E)-3-(2-chlorophenyl)-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]prop-2-enamide has a molecular weight of 382.94 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]prop-2-enamide is sourced from PubChem (CID 99996071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).