2,6-dimethyl-4-[(4-methylphenyl)methyl]-N-phenylpiperazine-1-carboxamide

C21H27N3O — CID 135269477

IUPAC2,6-dimethyl-4-[(4-methylphenyl)methyl]-N-phenylpiperazine-1-carboxamide
SMILESCc1ccc(CN2CC(C)N(C(=O)Nc3ccccc3)C(C)C2)cc1
InChIInChI=1S/C21H27N3O/c1-16-9-11-19(12-10-16)15-23-13-17(2)24(18(3)14-23)21(25)22-20-7-5-4-6-8-20/h4-12,17-18H,13-15H2,1-3H3,(H,22,25)
InChIKeyCCYYWFHNNFBDMH-UHFFFAOYSA-N
MW337.47 g/mol
LogP4.12
Rot. Bonds3

About 2,6-dimethyl-4-[(4-methylphenyl)methyl]-N-phenylpiperazine-1-carboxamide

2,6-dimethyl-4-[(4-methylphenyl)methyl]-N-phenylpiperazine-1-carboxamide (PubChem CID 135269477) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is 2,6-dimethyl-4-[(4-methylphenyl)methyl]-N-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound Name2,6-dimethyl-4-[(4-methylphenyl)methyl]-N-phenylpiperazine-1-carboxamide
PubChem CID135269477
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name2,6-dimethyl-4-[(4-methylphenyl)methyl]-N-phenylpiperazine-1-carboxamide
SMILESCc1ccc(CN2CC(C)N(C(=O)Nc3ccccc3)C(C)C2)cc1
InChIInChI=1S/C21H27N3O/c1-16-9-11-19(12-10-16)15-23-13-17(2)24(18(3)14-23)21(25)22-20-7-5-4-6-8-20/h4-12,17-18H,13-15H2,1-3H3,(H,22,25)
InChIKeyCCYYWFHNNFBDMH-UHFFFAOYSA-N
XLogP4.12
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,6R)-4-[[4-(hydroxymethyl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylic acid
CID 175185866
4-[[(2S,6R)-2,6-dimethyl-4-(phenylcarbamoyl)piperazin-1-yl]methyl]benzoic acid
CID 118367030
(3S,4S)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 124708767
4-[(4-methoxycarbonylphenyl)methyl]-2,6-dimethylpiperazine-1-carboxylic acid
CID 151012323
2-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-2-oxo-N-phenylacetamide
CID 75467745
4-[[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259792
methyl 4-[[(2S,6R)-2,6-dimethyl-4-(phenylcarbamoyl)piperazin-1-yl]methyl]benzoate
CID 118367502
N-(4-methylphenyl)-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 22194960
2,4-dimethyl-N-phenyl-1,3-thiazolidine-3-carboxamide
CID 134120823
(3S)-3-[(4-methylphenyl)methoxy]-N-phenylpiperidine-1-carboxamide
CID 93223987
ethyl N-[5-methyl-1-[(4-methylphenyl)methyl]piperidin-3-yl]carbamate
CID 112543749
2-(4-benzylpiperazine-1-carbonyl)-N-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 143048908

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-[(4-methylphenyl)methyl]-N-phenylpiperazine-1-carboxamide?
The IUPAC name of 2,6-dimethyl-4-[(4-methylphenyl)methyl]-N-phenylpiperazine-1-carboxamide (CID 135269477) is 2,6-dimethyl-4-[(4-methylphenyl)methyl]-N-phenylpiperazine-1-carboxamide.
What is the SMILES notation for 2,6-dimethyl-4-[(4-methylphenyl)methyl]-N-phenylpiperazine-1-carboxamide?
The canonical SMILES for 2,6-dimethyl-4-[(4-methylphenyl)methyl]-N-phenylpiperazine-1-carboxamide is Cc1ccc(CN2CC(C)N(C(=O)Nc3ccccc3)C(C)C2)cc1.
What is the InChIKey of 2,6-dimethyl-4-[(4-methylphenyl)methyl]-N-phenylpiperazine-1-carboxamide?
The InChIKey is CCYYWFHNNFBDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O/c1-16-9-11-19(12-10-16)15-23-13-17(2)24(18(3)14-23)21(25)22-20-7-5-4-6-8-20/h4-12,17-18H,13-15H2,1-3H3,(H,22,25).
What are the key properties of 2,6-dimethyl-4-[(4-methylphenyl)methyl]-N-phenylpiperazine-1-carboxamide?
2,6-dimethyl-4-[(4-methylphenyl)methyl]-N-phenylpiperazine-1-carboxamide has a molecular weight of 337.47 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-[(4-methylphenyl)methyl]-N-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 135269477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).