N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-propan-2-ylbenzamide

C22H28ClN2O+ — CID 8589992

IUPACN-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-propan-2-ylbenzamide
SMILESCC(C)c1ccc(C(=O)NC2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C22H27ClN2O/c1-16(2)18-5-7-19(8-6-18)22(26)24-21-11-13-25(14-12-21)15-17-3-9-20(23)10-4-17/h3-10,16,21H,11-15H2,1-2H3,(H,24,26)/p+1
InChIKeyVTMMLPYMKLDRSH-UHFFFAOYSA-O
MW371.93 g/mol
LogP3.44
Rot. Bonds5

About N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-propan-2-ylbenzamide

N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-propan-2-ylbenzamide (PubChem CID 8589992) has the molecular formula C22H28ClN2O+ and a molecular weight of 371.93 g/mol. Its IUPAC name is N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-propan-2-ylbenzamide
PubChem CID8589992
Molecular FormulaC22H28ClN2O+
Molecular Weight371.93 g/mol
Exact Mass371.19
IUPAC NameN-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-propan-2-ylbenzamide
SMILESCC(C)c1ccc(C(=O)NC2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C22H27ClN2O/c1-16(2)18-5-7-19(8-6-18)22(26)24-21-11-13-25(14-12-21)15-17-3-9-20(23)10-4-17/h3-10,16,21H,11-15H2,1-2H3,(H,24,26)/p+1
InChIKeyVTMMLPYMKLDRSH-UHFFFAOYSA-O
XLogP3.44
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.93
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-methylsulfanylbenzamide
CID 8590292
N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-methylsulfonylbenzamide
CID 8590224
N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3-fluoro-4-methylbenzamide
CID 8934739
N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3,4-dimethoxybenzamide
CID 8590009
4-propan-2-yl-N-[4-[(4-propan-2-ylbenzoyl)amino]cyclohexyl]benzamide
CID 1001424
N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-2,5-dimethylbenzamide
CID 8590026
N-cyclopropyl-4-(morpholin-4-ium-4-ylmethyl)benzamide
CID 7457311
(E)-N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3-(4-methylphenyl)prop-2-enamide
CID 8590205
5-chloro-N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-2-nitrobenzamide
CID 8590046
N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-oxo-4-phenylbutanamide
CID 8590176
N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-4-propan-2-ylbenzamide
CID 55835804
(3S)-3-acetamido-N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3-phenylpropanamide
CID 8590083

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-propan-2-ylbenzamide?
The IUPAC name of N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-propan-2-ylbenzamide (CID 8589992) is N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-propan-2-ylbenzamide.
What is the SMILES notation for N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-propan-2-ylbenzamide?
The canonical SMILES for N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-propan-2-ylbenzamide is CC(C)c1ccc(C(=O)NC2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-propan-2-ylbenzamide?
The InChIKey is VTMMLPYMKLDRSH-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H27ClN2O/c1-16(2)18-5-7-19(8-6-18)22(26)24-21-11-13-25(14-12-21)15-17-3-9-20(23)10-4-17/h3-10,16,21H,11-15H2,1-2H3,(H,24,26)/p+1.
What are the key properties of N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-propan-2-ylbenzamide?
N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-propan-2-ylbenzamide has a molecular weight of 371.93 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-propan-2-ylbenzamide is sourced from PubChem (CID 8589992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).