N-[4-(cyanomethyl)phenyl]-4-[(1S)-1-phenylethyl]piperazine-1-carboxamide

C21H24N4O — CID 92757626

IUPACN-[4-(cyanomethyl)phenyl]-4-[(1S)-1-phenylethyl]piperazine-1-carboxamide
SMILESC[C@@H](c1ccccc1)N1CCN(C(=O)Nc2ccc(CC#N)cc2)CC1
InChIInChI=1S/C21H24N4O/c1-17(19-5-3-2-4-6-19)24-13-15-25(16-14-24)21(26)23-20-9-7-18(8-10-20)11-12-22/h2-10,17H,11,13-16H2,1H3,(H,23,26)/t17-/m0/s1
InChIKeyLGHACQGXJJMMAX-KRWDZBQOSA-N
MW348.45 g/mol
LogP3.66
Rot. Bonds4

About N-[4-(cyanomethyl)phenyl]-4-[(1S)-1-phenylethyl]piperazine-1-carboxamide

N-[4-(cyanomethyl)phenyl]-4-[(1S)-1-phenylethyl]piperazine-1-carboxamide (PubChem CID 92757626) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is N-[4-(cyanomethyl)phenyl]-4-[(1S)-1-phenylethyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[4-(cyanomethyl)phenyl]-4-[(1S)-1-phenylethyl]piperazine-1-carboxamide
PubChem CID92757626
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC NameN-[4-(cyanomethyl)phenyl]-4-[(1S)-1-phenylethyl]piperazine-1-carboxamide
SMILESC[C@@H](c1ccccc1)N1CCN(C(=O)Nc2ccc(CC#N)cc2)CC1
InChIInChI=1S/C21H24N4O/c1-17(19-5-3-2-4-6-19)24-13-15-25(16-14-24)21(26)23-20-9-7-18(8-10-20)11-12-22/h2-10,17H,11,13-16H2,1H3,(H,23,26)/t17-/m0/s1
InChIKeyLGHACQGXJJMMAX-KRWDZBQOSA-N
XLogP3.66
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-chlorophenyl)-4-(1-phenylethyl)piperazine-1-carboxamide
CID 46100821
N-[4-(cyanomethyl)phenyl]-2-phenylpropanamide
CID 104916745
2-[1-[[4-(cyanomethyl)phenyl]carbamoyl]azetidin-3-yl]propanoic acid
CID 116683256
[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[(1R)-1-phenylethyl]azanium
CID 9031907
N-(3-fluoro-4-methylphenyl)-4-[(1S)-1-phenylethyl]piperazine-1-carboxamide
CID 92757467
4-benzhydryl-N-[4-[(4-benzhydrylpiperazine-1-carbonyl)amino]phenyl]piperazine-1-carboxamide
CID 43834011
N-[(4-methylphenyl)methyl]-4-(1-phenylethyl)piperazine-1-carboxamide
CID 3505401
3-amino-N-[4-(cyanomethyl)phenyl]-3-phenylpropanamide
CID 43709065
4-(2-cyanoacetyl)-N-(4-ethylphenyl)piperazine-1-carboxamide
CID 166250869
4-benzhydryl-N-(4-nitrophenyl)piperazine-1-carboxamide
CID 2933426
2-chloro-1-[4-[(1S)-1-phenylethyl]piperazin-1-yl]ethanone
CID 2050848
4-[cyano-(4-methoxyphenyl)methyl]-N-phenylpiperazine-1-carboxamide
CID 110349977

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyanomethyl)phenyl]-4-[(1S)-1-phenylethyl]piperazine-1-carboxamide?
The IUPAC name of N-[4-(cyanomethyl)phenyl]-4-[(1S)-1-phenylethyl]piperazine-1-carboxamide (CID 92757626) is N-[4-(cyanomethyl)phenyl]-4-[(1S)-1-phenylethyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[4-(cyanomethyl)phenyl]-4-[(1S)-1-phenylethyl]piperazine-1-carboxamide?
The canonical SMILES for N-[4-(cyanomethyl)phenyl]-4-[(1S)-1-phenylethyl]piperazine-1-carboxamide is C[C@@H](c1ccccc1)N1CCN(C(=O)Nc2ccc(CC#N)cc2)CC1.
What is the InChIKey of N-[4-(cyanomethyl)phenyl]-4-[(1S)-1-phenylethyl]piperazine-1-carboxamide?
The InChIKey is LGHACQGXJJMMAX-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H24N4O/c1-17(19-5-3-2-4-6-19)24-13-15-25(16-14-24)21(26)23-20-9-7-18(8-10-20)11-12-22/h2-10,17H,11,13-16H2,1H3,(H,23,26)/t17-/m0/s1.
What are the key properties of N-[4-(cyanomethyl)phenyl]-4-[(1S)-1-phenylethyl]piperazine-1-carboxamide?
N-[4-(cyanomethyl)phenyl]-4-[(1S)-1-phenylethyl]piperazine-1-carboxamide has a molecular weight of 348.45 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyanomethyl)phenyl]-4-[(1S)-1-phenylethyl]piperazine-1-carboxamide is sourced from PubChem (CID 92757626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).