(3S)-3-acetamido-N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3-phenylpropanamide

C23H29ClN3O2+ — CID 8590083

IUPAC(3S)-3-acetamido-N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3-phenylpropanamide
SMILESCC(=O)N[C@@H](CC(=O)NC1CC[NH+](Cc2ccc(Cl)cc2)CC1)c1ccccc1
InChIInChI=1S/C23H28ClN3O2/c1-17(28)25-22(19-5-3-2-4-6-19)15-23(29)26-21-11-13-27(14-12-21)16-18-7-9-20(24)10-8-18/h2-10,21-22H,11-16H2,1H3,(H,25,28)(H,26,29)/p+1/t22-/m0/s1
InChIKeyHOMVTCIKJDJKDJ-QFIPXVFZSA-O
MW414.96 g/mol
LogP2.27
Rot. Bonds7

About (3S)-3-acetamido-N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3-phenylpropanamide

(3S)-3-acetamido-N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3-phenylpropanamide (PubChem CID 8590083) has the molecular formula C23H29ClN3O2+ and a molecular weight of 414.96 g/mol. Its IUPAC name is (3S)-3-acetamido-N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name(3S)-3-acetamido-N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3-phenylpropanamide
PubChem CID8590083
Molecular FormulaC23H29ClN3O2+
Molecular Weight414.96 g/mol
Exact Mass414.19
IUPAC Name(3S)-3-acetamido-N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3-phenylpropanamide
SMILESCC(=O)N[C@@H](CC(=O)NC1CC[NH+](Cc2ccc(Cl)cc2)CC1)c1ccccc1
InChIInChI=1S/C23H28ClN3O2/c1-17(28)25-22(19-5-3-2-4-6-19)15-23(29)26-21-11-13-27(14-12-21)16-18-7-9-20(24)10-8-18/h2-10,21-22H,11-16H2,1H3,(H,25,28)(H,26,29)/p+1/t22-/m0/s1
InChIKeyHOMVTCIKJDJKDJ-QFIPXVFZSA-O
XLogP2.27
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.96
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-acetamido-N-cyclopropyl-3-phenylpropanamide
CID 9165607
N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-oxo-4-phenylbutanamide
CID 8590176
(3S)-3-acetamido-N-[(4-chlorophenyl)methyl]-3-phenylpropanamide
CID 40939423
3-acetamido-3-(4-chlorophenyl)-N-[cyclopropyl(phenyl)methyl]propanamide
CID 46691683
N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-3,3-diphenylpropanamide
CID 8909675
[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium
CID 8641765
N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-propan-2-ylbenzamide
CID 8589992
(3S)-3-acetamido-N-[(1S)-1-(4-chlorophenyl)ethyl]-3-phenylpropanamide
CID 8751486
[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium
CID 8816554
N-[(1S)-3-oxo-1-phenyl-3-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]propyl]acetamide
CID 9226133
2-chloro-N-[(1S)-3-(cycloheptylamino)-3-oxo-1-phenylpropyl]benzamide
CID 7688761
N-(1-benzylpiperidin-1-ium-4-yl)-2-(4-bromophenyl)acetamide
CID 9208935

Frequently Asked Questions

What is the IUPAC name of (3S)-3-acetamido-N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3-phenylpropanamide?
The IUPAC name of (3S)-3-acetamido-N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3-phenylpropanamide (CID 8590083) is (3S)-3-acetamido-N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3-phenylpropanamide.
What is the SMILES notation for (3S)-3-acetamido-N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3-phenylpropanamide?
The canonical SMILES for (3S)-3-acetamido-N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3-phenylpropanamide is CC(=O)N[C@@H](CC(=O)NC1CC[NH+](Cc2ccc(Cl)cc2)CC1)c1ccccc1.
What is the InChIKey of (3S)-3-acetamido-N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3-phenylpropanamide?
The InChIKey is HOMVTCIKJDJKDJ-QFIPXVFZSA-O. The full InChI is InChI=1S/C23H28ClN3O2/c1-17(28)25-22(19-5-3-2-4-6-19)15-23(29)26-21-11-13-27(14-12-21)16-18-7-9-20(24)10-8-18/h2-10,21-22H,11-16H2,1H3,(H,25,28)(H,26,29)/p+1/t22-/m0/s1.
What are the key properties of (3S)-3-acetamido-N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3-phenylpropanamide?
(3S)-3-acetamido-N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3-phenylpropanamide has a molecular weight of 414.96 g/mol, XLogP of 2.27, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-acetamido-N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3-phenylpropanamide is sourced from PubChem (CID 8590083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).