N-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]-4-(4-chlorophenyl)piperazine-1-carboxamide

C22H25ClN4O3 — CID 71691696

IUPACN-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]-4-(4-chlorophenyl)piperazine-1-carboxamide
SMILESCC(=O)c1cccc(NC(=O)[C@H](C)NC(=O)N2CCN(c3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C22H25ClN4O3/c1-15(21(29)25-19-5-3-4-17(14-19)16(2)28)24-22(30)27-12-10-26(11-13-27)20-8-6-18(23)7-9-20/h3-9,14-15H,10-13H2,1-2H3,(H,24,30)(H,25,29)/t15-/m0/s1
InChIKeyNHRUTMDUCCDHBY-HNNXBMFYSA-N
MW428.92 g/mol
LogP3.40
Rot. Bonds5

About N-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]-4-(4-chlorophenyl)piperazine-1-carboxamide

N-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]-4-(4-chlorophenyl)piperazine-1-carboxamide (PubChem CID 71691696) has the molecular formula C22H25ClN4O3 and a molecular weight of 428.92 g/mol. Its IUPAC name is N-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]-4-(4-chlorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]-4-(4-chlorophenyl)piperazine-1-carboxamide
PubChem CID71691696
Molecular FormulaC22H25ClN4O3
Molecular Weight428.92 g/mol
Exact Mass428.16
IUPAC NameN-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]-4-(4-chlorophenyl)piperazine-1-carboxamide
SMILESCC(=O)c1cccc(NC(=O)[C@H](C)NC(=O)N2CCN(c3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C22H25ClN4O3/c1-15(21(29)25-19-5-3-4-17(14-19)16(2)28)24-22(30)27-12-10-26(11-13-27)20-8-6-18(23)7-9-20/h3-9,14-15H,10-13H2,1-2H3,(H,24,30)(H,25,29)/t15-/m0/s1
InChIKeyNHRUTMDUCCDHBY-HNNXBMFYSA-N
XLogP3.40
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl]-4-(4-chlorophenyl)piperazine-1-carboxamide
CID 97267720
N-[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide
CID 95395003
N-[(2S)-1-(3-acetamidoanilino)-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide
CID 52897814
4-(3-chlorophenyl)-N-[(2S)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]piperazine-1-carboxamide
CID 52899872
4-(4-fluorophenyl)-N-[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]piperazine-1-carboxamide
CID 95395014
4-(4-chlorophenyl)-N-(3-methylphenyl)piperazine-1-carboxamide
CID 851976
N-[1-(4-carbamoylanilino)-1-oxopropan-2-yl]-4-(4-fluorophenyl)piperazine-1-carboxamide
CID 53371058
N-[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide
CID 96564267
4-(4-fluorophenyl)-N-[(2S)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]piperazine-1-carboxamide
CID 52900101
4-(4-fluorophenyl)-N-[1-oxo-1-(pyridin-3-ylamino)propan-2-yl]piperazine-1-carboxamide
CID 53370495
N-[(2S)-1-oxo-1-(3,4,5-trimethoxyanilino)propan-2-yl]-4-phenylpiperazine-1-carboxamide
CID 71829736
N-(3-acetylphenyl)-4-phenylpiperazine-1-carbothioamide
CID 19654358

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]-4-(4-chlorophenyl)piperazine-1-carboxamide?
The IUPAC name of N-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]-4-(4-chlorophenyl)piperazine-1-carboxamide (CID 71691696) is N-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]-4-(4-chlorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]-4-(4-chlorophenyl)piperazine-1-carboxamide?
The canonical SMILES for N-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]-4-(4-chlorophenyl)piperazine-1-carboxamide is CC(=O)c1cccc(NC(=O)[C@H](C)NC(=O)N2CCN(c3ccc(Cl)cc3)CC2)c1.
What is the InChIKey of N-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]-4-(4-chlorophenyl)piperazine-1-carboxamide?
The InChIKey is NHRUTMDUCCDHBY-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H25ClN4O3/c1-15(21(29)25-19-5-3-4-17(14-19)16(2)28)24-22(30)27-12-10-26(11-13-27)20-8-6-18(23)7-9-20/h3-9,14-15H,10-13H2,1-2H3,(H,24,30)(H,25,29)/t15-/m0/s1.
What are the key properties of N-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]-4-(4-chlorophenyl)piperazine-1-carboxamide?
N-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]-4-(4-chlorophenyl)piperazine-1-carboxamide has a molecular weight of 428.92 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]-4-(4-chlorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 71691696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).