N-(3-chloro-2-methylphenyl)-3-(4-phenylpiperazin-1-yl)piperidine-1-carboxamide

C23H29ClN4O — CID 45245976

IUPACN-(3-chloro-2-methylphenyl)-3-(4-phenylpiperazin-1-yl)piperidine-1-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)N1CCCC(N2CCN(c3ccccc3)CC2)C1
InChIInChI=1S/C23H29ClN4O/c1-18-21(24)10-5-11-22(18)25-23(29)28-12-6-9-20(17-28)27-15-13-26(14-16-27)19-7-3-2-4-8-19/h2-5,7-8,10-11,20H,6,9,12-17H2,1H3,(H,25,29)
InChIKeyILJDAMXHMCULGG-UHFFFAOYSA-N
MW412.97 g/mol
LogP4.47
Rot. Bonds3

About N-(3-chloro-2-methylphenyl)-3-(4-phenylpiperazin-1-yl)piperidine-1-carboxamide

N-(3-chloro-2-methylphenyl)-3-(4-phenylpiperazin-1-yl)piperidine-1-carboxamide (PubChem CID 45245976) has the molecular formula C23H29ClN4O and a molecular weight of 412.97 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-3-(4-phenylpiperazin-1-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-3-(4-phenylpiperazin-1-yl)piperidine-1-carboxamide
PubChem CID45245976
Molecular FormulaC23H29ClN4O
Molecular Weight412.97 g/mol
Exact Mass412.20
IUPAC NameN-(3-chloro-2-methylphenyl)-3-(4-phenylpiperazin-1-yl)piperidine-1-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)N1CCCC(N2CCN(c3ccccc3)CC2)C1
InChIInChI=1S/C23H29ClN4O/c1-18-21(24)10-5-11-22(18)25-23(29)28-12-6-9-20(17-28)27-15-13-26(14-16-27)19-7-3-2-4-8-19/h2-5,7-8,10-11,20H,6,9,12-17H2,1H3,(H,25,29)
InChIKeyILJDAMXHMCULGG-UHFFFAOYSA-N
XLogP4.47
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.97
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-chloro-2-methylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 43318390
N-(3-chloro-2-methylphenyl)-4-cyclohexylpiperazine-1-carboxamide
CID 2970234
N-(3-chloro-2-methylphenyl)-3-oxo-3-(4-phenylpiperazin-1-yl)propanamide
CID 108949428
ethyl (3R)-1-[(3-chloro-2-methylphenyl)carbamoyl]piperidine-3-carboxylate
CID 51944275
N-(3-chloro-2-methylphenyl)-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide
CID 99591307
ethyl 2-[[(3R)-3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]amino]acetate
CID 42533742
ethyl 2-[[(3S)-3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]amino]acetate
CID 42533744
methyl 3-[3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]benzoate
CID 74229736
(2-chlorophenyl)-[(3R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 42094356
N-(3-chloro-2-methylphenyl)-4-(3-fluorophenyl)piperazine-1-carboxamide
CID 113113096
N-(3-chloro-2-methylphenyl)-2-(4-phenylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
CID 109138436
1-[3,5-dimethyl-4-[(3S)-3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]-1H-pyrrol-2-yl]ethanone
CID 42532943

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-3-(4-phenylpiperazin-1-yl)piperidine-1-carboxamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-3-(4-phenylpiperazin-1-yl)piperidine-1-carboxamide (CID 45245976) is N-(3-chloro-2-methylphenyl)-3-(4-phenylpiperazin-1-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-3-(4-phenylpiperazin-1-yl)piperidine-1-carboxamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-3-(4-phenylpiperazin-1-yl)piperidine-1-carboxamide is Cc1c(Cl)cccc1NC(=O)N1CCCC(N2CCN(c3ccccc3)CC2)C1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-3-(4-phenylpiperazin-1-yl)piperidine-1-carboxamide?
The InChIKey is ILJDAMXHMCULGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O/c1-18-21(24)10-5-11-22(18)25-23(29)28-12-6-9-20(17-28)27-15-13-26(14-16-27)19-7-3-2-4-8-19/h2-5,7-8,10-11,20H,6,9,12-17H2,1H3,(H,25,29).
What are the key properties of N-(3-chloro-2-methylphenyl)-3-(4-phenylpiperazin-1-yl)piperidine-1-carboxamide?
N-(3-chloro-2-methylphenyl)-3-(4-phenylpiperazin-1-yl)piperidine-1-carboxamide has a molecular weight of 412.97 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-3-(4-phenylpiperazin-1-yl)piperidine-1-carboxamide is sourced from PubChem (CID 45245976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).