N-[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl]-4-benzylpiperazine-1-carboxamide

C23H28N4O3 — CID 71829663

IUPACN-[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl]-4-benzylpiperazine-1-carboxamide
SMILESCC(=O)c1ccc(NC(=O)[C@H](C)NC(=O)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C23H28N4O3/c1-17(22(29)25-21-10-8-20(9-11-21)18(2)28)24-23(30)27-14-12-26(13-15-27)16-19-6-4-3-5-7-19/h3-11,17H,12-16H2,1-2H3,(H,24,30)(H,25,29)/t17-/m0/s1
InChIKeyUTOQGHNYMFKOAC-KRWDZBQOSA-N
MW408.50 g/mol
LogP2.74
Rot. Bonds6

About N-[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl]-4-benzylpiperazine-1-carboxamide

N-[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl]-4-benzylpiperazine-1-carboxamide (PubChem CID 71829663) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is N-[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl]-4-benzylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl]-4-benzylpiperazine-1-carboxamide
PubChem CID71829663
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC NameN-[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl]-4-benzylpiperazine-1-carboxamide
SMILESCC(=O)c1ccc(NC(=O)[C@H](C)NC(=O)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C23H28N4O3/c1-17(22(29)25-21-10-8-20(9-11-21)18(2)28)24-23(30)27-14-12-26(13-15-27)16-19-6-4-3-5-7-19/h3-11,17H,12-16H2,1-2H3,(H,24,30)(H,25,29)/t17-/m0/s1
InChIKeyUTOQGHNYMFKOAC-KRWDZBQOSA-N
XLogP2.74
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-benzyl-N-[(2R)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]piperazine-1-carboxamide
CID 97038502
4-benzyl-N-[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]piperazine-1-carboxamide
CID 71829739
2-(4-acetylanilino)-1-(4-benzylpiperazin-1-yl)ethanone
CID 109002057
methyl 4-[(4-benzylpiperazine-1-carbonyl)amino]benzoate
CID 47039900
4-benzyl-N-[(2S)-1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]piperazine-1-carboxamide
CID 71829832
4-benzyl-N-(4-ethylphenyl)piperazine-1-carboxamide
CID 6470727
4-benzyl-N-[4-(dimethylamino)phenyl]piperazine-1-carboxamide
CID 108894755
(2R)-N-(4-acetylphenyl)-2-(2-phenylethylamino)propanamide
CID 2437197
N-(4-acetylphenyl)-4-(pyridin-2-ylmethyl)piperazine-1-carboxamide
CID 17184526
N-[2-(3-acetylanilino)-2-oxoethyl]-4-benzylpiperazine-1-carboxamide
CID 51043444
N-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-2-(2,6-dichlorophenyl)propanamide
CID 75446836
N-[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl]-4-(4-chlorophenyl)piperazine-1-carboxamide
CID 97267720

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl]-4-benzylpiperazine-1-carboxamide?
The IUPAC name of N-[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl]-4-benzylpiperazine-1-carboxamide (CID 71829663) is N-[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl]-4-benzylpiperazine-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl]-4-benzylpiperazine-1-carboxamide?
The canonical SMILES for N-[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl]-4-benzylpiperazine-1-carboxamide is CC(=O)c1ccc(NC(=O)[C@H](C)NC(=O)N2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of N-[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl]-4-benzylpiperazine-1-carboxamide?
The InChIKey is UTOQGHNYMFKOAC-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-17(22(29)25-21-10-8-20(9-11-21)18(2)28)24-23(30)27-14-12-26(13-15-27)16-19-6-4-3-5-7-19/h3-11,17H,12-16H2,1-2H3,(H,24,30)(H,25,29)/t17-/m0/s1.
What are the key properties of N-[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl]-4-benzylpiperazine-1-carboxamide?
N-[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl]-4-benzylpiperazine-1-carboxamide has a molecular weight of 408.50 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl]-4-benzylpiperazine-1-carboxamide is sourced from PubChem (CID 71829663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).