(2R)-N-[(3-methylphenyl)methyl]-2-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carboxamide

C21H34N4O — CID 126449054

IUPAC(2R)-N-[(3-methylphenyl)methyl]-2-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carboxamide
SMILESCc1cccc(CNC(=O)N2CCCC[C@@H]2CCN2CCN(C)CC2)c1
InChIInChI=1S/C21H34N4O/c1-18-6-5-7-19(16-18)17-22-21(26)25-10-4-3-8-20(25)9-11-24-14-12-23(2)13-15-24/h5-7,16,20H,3-4,8-15,17H2,1-2H3,(H,22,26)/t20-/m1/s1
InChIKeyBCQLYUKSCYFZIV-HXUWFJFHSA-N
MW358.53 g/mol
LogP2.70
Rot. Bonds5

About (2R)-N-[(3-methylphenyl)methyl]-2-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carboxamide

(2R)-N-[(3-methylphenyl)methyl]-2-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carboxamide (PubChem CID 126449054) has the molecular formula C21H34N4O and a molecular weight of 358.53 g/mol. Its IUPAC name is (2R)-N-[(3-methylphenyl)methyl]-2-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(3-methylphenyl)methyl]-2-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carboxamide
PubChem CID126449054
Molecular FormulaC21H34N4O
Molecular Weight358.53 g/mol
Exact Mass358.27
IUPAC Name(2R)-N-[(3-methylphenyl)methyl]-2-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carboxamide
SMILESCc1cccc(CNC(=O)N2CCCC[C@@H]2CCN2CCN(C)CC2)c1
InChIInChI=1S/C21H34N4O/c1-18-6-5-7-19(16-18)17-22-21(26)25-10-4-3-8-20(25)9-11-24-14-12-23(2)13-15-24/h5-7,16,20H,3-4,8-15,17H2,1-2H3,(H,22,26)/t20-/m1/s1
InChIKeyBCQLYUKSCYFZIV-HXUWFJFHSA-N
XLogP2.70
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-hydroxyethyl)-N-[(3-methylphenyl)methyl]piperidine-1-carboxamide
CID 108898255
(2R)-N-[(4-methylphenyl)methyl]-2-(2-pyrrolidin-1-ylethyl)piperidine-1-carboxamide
CID 95728102
N-[(4-methylphenyl)methyl]-2-(2-pyrrolidin-1-ylethyl)piperidine-1-carboxamide
CID 56914375
1-[(3-methylphenyl)methylcarbamoyl]piperidine-2-carboxylic acid
CID 61204446
(2R)-N-[(4-methylphenyl)methyl]-2-(2-morpholin-4-ylethyl)piperidine-1-carboxamide
CID 95707481
N-[(3-fluorophenyl)methyl]-2-(2-hydroxyethyl)piperidine-1-carboxamide
CID 108898597
[(2R)-2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(3-methylphenyl)methanone
CID 26819143
[2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(3-methylphenyl)methanone
CID 23607107
(3-methylphenyl)-[2-(2-piperidin-1-ylethyl)piperidin-1-yl]methanone;hydrochloride
CID 52984382
(2R)-N-[(4-methylphenyl)methyl]-2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carboxamide
CID 95712196
(2S)-N-[(4-methylphenyl)methyl]-2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carboxamide
CID 95712197
N-[(3-methylphenyl)methyl]-4-(2-methylsulfanylethyl)piperazine-1-carboxamide
CID 119063808

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(3-methylphenyl)methyl]-2-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carboxamide?
The IUPAC name of (2R)-N-[(3-methylphenyl)methyl]-2-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carboxamide (CID 126449054) is (2R)-N-[(3-methylphenyl)methyl]-2-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carboxamide.
What is the SMILES notation for (2R)-N-[(3-methylphenyl)methyl]-2-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carboxamide?
The canonical SMILES for (2R)-N-[(3-methylphenyl)methyl]-2-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carboxamide is Cc1cccc(CNC(=O)N2CCCC[C@@H]2CCN2CCN(C)CC2)c1.
What is the InChIKey of (2R)-N-[(3-methylphenyl)methyl]-2-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carboxamide?
The InChIKey is BCQLYUKSCYFZIV-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H34N4O/c1-18-6-5-7-19(16-18)17-22-21(26)25-10-4-3-8-20(25)9-11-24-14-12-23(2)13-15-24/h5-7,16,20H,3-4,8-15,17H2,1-2H3,(H,22,26)/t20-/m1/s1.
What are the key properties of (2R)-N-[(3-methylphenyl)methyl]-2-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carboxamide?
(2R)-N-[(3-methylphenyl)methyl]-2-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carboxamide has a molecular weight of 358.53 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(3-methylphenyl)methyl]-2-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carboxamide is sourced from PubChem (CID 126449054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).