N-[5-chloro-3-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]-2-methylphenyl]piperidine-3-carboxamide

C20H31ClN4O — CID 144965744

IUPACN-[5-chloro-3-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]-2-methylphenyl]piperidine-3-carboxamide
SMILESCc1c(CN2CCN(C)[C@@H](C)C2)cc(Cl)cc1NC(=O)C1CCCNC1
InChIInChI=1S/C20H31ClN4O/c1-14-12-25(8-7-24(14)3)13-17-9-18(21)10-19(15(17)2)23-20(26)16-5-4-6-22-11-16/h9-10,14,16,22H,4-8,11-13H2,1-3H3,(H,23,26)/t14-,16?/m0/s1
InChIKeyVJMKRHJFTHKMJH-LBAUFKAWSA-N
MW378.95 g/mol
LogP2.72
Rot. Bonds4

About N-[5-chloro-3-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]-2-methylphenyl]piperidine-3-carboxamide

N-[5-chloro-3-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]-2-methylphenyl]piperidine-3-carboxamide (PubChem CID 144965744) has the molecular formula C20H31ClN4O and a molecular weight of 378.95 g/mol. Its IUPAC name is N-[5-chloro-3-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]-2-methylphenyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-3-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]-2-methylphenyl]piperidine-3-carboxamide
PubChem CID144965744
Molecular FormulaC20H31ClN4O
Molecular Weight378.95 g/mol
Exact Mass378.22
IUPAC NameN-[5-chloro-3-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]-2-methylphenyl]piperidine-3-carboxamide
SMILESCc1c(CN2CCN(C)[C@@H](C)C2)cc(Cl)cc1NC(=O)C1CCCNC1
InChIInChI=1S/C20H31ClN4O/c1-14-12-25(8-7-24(14)3)13-17-9-18(21)10-19(15(17)2)23-20(26)16-5-4-6-22-11-16/h9-10,14,16,22H,4-8,11-13H2,1-3H3,(H,23,26)/t14-,16?/m0/s1
InChIKeyVJMKRHJFTHKMJH-LBAUFKAWSA-N
XLogP2.72
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.95
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-acetyl-N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]piperidine-3-carboxamide
CID 130201796
N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
CID 130201702
N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
CID 140797059
(2S)-N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-1-propanoylpyrrolidine-2-carboxamide
CID 118541429
N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]butanamide
CID 147091217
tert-butyl (3R)-3-[[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 118544614
(2R)-N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]pyrrolidine-2-carboxamide
CID 90204065
N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-5,5,5-trifluoropentanamide
CID 118544733
[3-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylanilino]-3-oxopropyl]-methylcarbamic acid
CID 130201679
N-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]cyclohexanecarboxamide
CID 90204560
(2R)-N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-1-methylpyrrolidine-2-carboxamide
CID 90209477
[2-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylanilino]-2-oxoethyl] N-methylcarbamate
CID 130201836

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-3-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]-2-methylphenyl]piperidine-3-carboxamide?
The IUPAC name of N-[5-chloro-3-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]-2-methylphenyl]piperidine-3-carboxamide (CID 144965744) is N-[5-chloro-3-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]-2-methylphenyl]piperidine-3-carboxamide.
What is the SMILES notation for N-[5-chloro-3-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]-2-methylphenyl]piperidine-3-carboxamide?
The canonical SMILES for N-[5-chloro-3-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]-2-methylphenyl]piperidine-3-carboxamide is Cc1c(CN2CCN(C)[C@@H](C)C2)cc(Cl)cc1NC(=O)C1CCCNC1.
What is the InChIKey of N-[5-chloro-3-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]-2-methylphenyl]piperidine-3-carboxamide?
The InChIKey is VJMKRHJFTHKMJH-LBAUFKAWSA-N. The full InChI is InChI=1S/C20H31ClN4O/c1-14-12-25(8-7-24(14)3)13-17-9-18(21)10-19(15(17)2)23-20(26)16-5-4-6-22-11-16/h9-10,14,16,22H,4-8,11-13H2,1-3H3,(H,23,26)/t14-,16?/m0/s1.
What are the key properties of N-[5-chloro-3-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]-2-methylphenyl]piperidine-3-carboxamide?
N-[5-chloro-3-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]-2-methylphenyl]piperidine-3-carboxamide has a molecular weight of 378.95 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-3-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]-2-methylphenyl]piperidine-3-carboxamide is sourced from PubChem (CID 144965744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).