N-[(4-methylphenyl)methyl]-4-(1-phenylethyl)piperazine-1-carboxamide

C21H27N3O — CID 3505401

IUPACN-[(4-methylphenyl)methyl]-4-(1-phenylethyl)piperazine-1-carboxamide
SMILESCc1ccc(CNC(=O)N2CCN(C(C)c3ccccc3)CC2)cc1
InChIInChI=1S/C21H27N3O/c1-17-8-10-19(11-9-17)16-22-21(25)24-14-12-23(13-15-24)18(2)20-6-4-3-5-7-20/h3-11,18H,12-16H2,1-2H3,(H,22,25)
InChIKeyWNHCDUCITHZDCV-UHFFFAOYSA-N
MW337.47 g/mol
LogP3.58
Rot. Bonds4

About N-[(4-methylphenyl)methyl]-4-(1-phenylethyl)piperazine-1-carboxamide

N-[(4-methylphenyl)methyl]-4-(1-phenylethyl)piperazine-1-carboxamide (PubChem CID 3505401) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-4-(1-phenylethyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-4-(1-phenylethyl)piperazine-1-carboxamide
PubChem CID3505401
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC NameN-[(4-methylphenyl)methyl]-4-(1-phenylethyl)piperazine-1-carboxamide
SMILESCc1ccc(CNC(=O)N2CCN(C(C)c3ccccc3)CC2)cc1
InChIInChI=1S/C21H27N3O/c1-17-8-10-19(11-9-17)16-22-21(25)24-14-12-23(13-15-24)18(2)20-6-4-3-5-7-20/h3-11,18H,12-16H2,1-2H3,(H,22,25)
InChIKeyWNHCDUCITHZDCV-UHFFFAOYSA-N
XLogP3.58
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-4-(1-phenylethyl)piperazine-1-carboxamide
CID 113107192
4-N-[(4-methylphenyl)methyl]-1-N,1-N-diphenyl-1,4-diazepane-1,4-dicarboxamide
CID 23986695
N-[(6-methyl-3-pyridinyl)methyl]-4-[(1S)-1-pyridin-3-ylethyl]piperazine-1-carboxamide
CID 96549815
4-benzhydryl-N-(pyridin-4-ylmethyl)piperazine-1-carboxamide
CID 86912557
N-benzyl-4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazine-1-carboxamide
CID 92767870
4-(2-fluorophenyl)-N-[(4-methylphenyl)methyl]piperazine-1-carboxamide
CID 27517573
N-[(4-methylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine-1-carboxamide
CID 3805958
N-benzyl-4-(2-methylpropyl)piperazine-1-carboxamide
CID 47120826
1-[4-[1-(4-methylphenyl)ethyl]piperazin-1-yl]ethanone
CID 155201573
N-benzyl-4-[2-(4-methylphenoxy)acetyl]piperazine-1-carboxamide
CID 38828911
N-[4-(cyanomethyl)phenyl]-4-[(1S)-1-phenylethyl]piperazine-1-carboxamide
CID 92757626
(3R)-N-[(4-methylphenyl)methyl]-3-phenyl-2-propan-2-yl-2,7-diazaspiro[3.5]nonane-7-carboxamide
CID 164639376

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-4-(1-phenylethyl)piperazine-1-carboxamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-4-(1-phenylethyl)piperazine-1-carboxamide (CID 3505401) is N-[(4-methylphenyl)methyl]-4-(1-phenylethyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-4-(1-phenylethyl)piperazine-1-carboxamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-4-(1-phenylethyl)piperazine-1-carboxamide is Cc1ccc(CNC(=O)N2CCN(C(C)c3ccccc3)CC2)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-4-(1-phenylethyl)piperazine-1-carboxamide?
The InChIKey is WNHCDUCITHZDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O/c1-17-8-10-19(11-9-17)16-22-21(25)24-14-12-23(13-15-24)18(2)20-6-4-3-5-7-20/h3-11,18H,12-16H2,1-2H3,(H,22,25).
What are the key properties of N-[(4-methylphenyl)methyl]-4-(1-phenylethyl)piperazine-1-carboxamide?
N-[(4-methylphenyl)methyl]-4-(1-phenylethyl)piperazine-1-carboxamide has a molecular weight of 337.47 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-4-(1-phenylethyl)piperazine-1-carboxamide is sourced from PubChem (CID 3505401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).