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

C23H27ClN2O — CID 132657685

IUPAC(E)-3-(4-chlorophenyl)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]prop-2-enamide
SMILESCC1CCCN(c2ccc(C(C)NC(=O)/C=C/c3ccc(Cl)cc3)cc2)C1
InChIInChI=1S/C23H27ClN2O/c1-17-4-3-15-26(16-17)22-12-8-20(9-13-22)18(2)25-23(27)14-7-19-5-10-21(24)11-6-19/h5-14,17-18H,3-4,15-16H2,1-2H3,(H,25,27)/b14-7+
InChIKeyUTGVXJJJXQUXFW-VGOFMYFVSA-N
MW382.94 g/mol
LogP5.47
Rot. Bonds5

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

(E)-3-(4-chlorophenyl)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]prop-2-enamide (PubChem CID 132657685) has the molecular formula C23H27ClN2O and a molecular weight of 382.94 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]prop-2-enamide
PubChem CID132657685
Molecular FormulaC23H27ClN2O
Molecular Weight382.94 g/mol
Exact Mass382.18
IUPAC Name(E)-3-(4-chlorophenyl)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]prop-2-enamide
SMILESCC1CCCN(c2ccc(C(C)NC(=O)/C=C/c3ccc(Cl)cc3)cc2)C1
InChIInChI=1S/C23H27ClN2O/c1-17-4-3-15-26(16-17)22-12-8-20(9-13-22)18(2)25-23(27)14-7-19-5-10-21(24)11-6-19/h5-14,17-18H,3-4,15-16H2,1-2H3,(H,25,27)/b14-7+
InChIKeyUTGVXJJJXQUXFW-VGOFMYFVSA-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-(4-methylphenyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]prop-2-enamide
CID 125042583
(E)-3-(4-methylphenyl)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]prop-2-enamide
CID 132654537
(E)-3-(4-tert-butylphenyl)-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]prop-2-enamide
CID 125042497
(E)-3-(1,3-benzodioxol-5-yl)-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]prop-2-enamide
CID 99997190
4-chloro-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide
CID 125042505
(E)-3-(2-methoxyphenyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]prop-2-enamide
CID 125042562
2,4-dichloro-N-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide
CID 99994549
2,4-dichloro-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]benzamide
CID 132659437
4-chloro-2-fluoro-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]benzamide
CID 133219418
(E)-3-(4-tert-butylphenyl)-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]prop-2-enamide
CID 99998222
2-methyl-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide
CID 98771920
4-(4-chlorophenyl)sulfanyl-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]butanamide
CID 125042875

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]prop-2-enamide (CID 132657685) is (E)-3-(4-chlorophenyl)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]prop-2-enamide is CC1CCCN(c2ccc(C(C)NC(=O)/C=C/c3ccc(Cl)cc3)cc2)C1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]prop-2-enamide?
The InChIKey is UTGVXJJJXQUXFW-VGOFMYFVSA-N. The full InChI is InChI=1S/C23H27ClN2O/c1-17-4-3-15-26(16-17)22-12-8-20(9-13-22)18(2)25-23(27)14-7-19-5-10-21(24)11-6-19/h5-14,17-18H,3-4,15-16H2,1-2H3,(H,25,27)/b14-7+.
What are the key properties of (E)-3-(4-chlorophenyl)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]prop-2-enamide?
(E)-3-(4-chlorophenyl)-N-[1-[4-(3-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-(4-chlorophenyl)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]prop-2-enamide is sourced from PubChem (CID 132657685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).