N-[(2S)-1-[(3-chlorophenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide

C21H25ClN4O2 — CID 52897823

IUPACN-[(2S)-1-[(3-chlorophenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide
SMILESC[C@H](NC(=O)N1CCN(c2ccccc2)CC1)C(=O)NCc1cccc(Cl)c1
InChIInChI=1S/C21H25ClN4O2/c1-16(20(27)23-15-17-6-5-7-18(22)14-17)24-21(28)26-12-10-25(11-13-26)19-8-3-2-4-9-19/h2-9,14,16H,10-13,15H2,1H3,(H,23,27)(H,24,28)/t16-/m0/s1
InChIKeyREOORFZVJQJXEH-INIZCTEOSA-N
MW400.91 g/mol
LogP2.88
Rot. Bonds5

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

N-[(2S)-1-[(3-chlorophenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide (PubChem CID 52897823) has the molecular formula C21H25ClN4O2 and a molecular weight of 400.91 g/mol. Its IUPAC name is N-[(2S)-1-[(3-chlorophenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(3-chlorophenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide
PubChem CID52897823
Molecular FormulaC21H25ClN4O2
Molecular Weight400.91 g/mol
Exact Mass400.17
IUPAC NameN-[(2S)-1-[(3-chlorophenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide
SMILESC[C@H](NC(=O)N1CCN(c2ccccc2)CC1)C(=O)NCc1cccc(Cl)c1
InChIInChI=1S/C21H25ClN4O2/c1-16(20(27)23-15-17-6-5-7-18(22)14-17)24-21(28)26-12-10-25(11-13-26)19-8-3-2-4-9-19/h2-9,14,16H,10-13,15H2,1H3,(H,23,27)(H,24,28)/t16-/m0/s1
InChIKeyREOORFZVJQJXEH-INIZCTEOSA-N
XLogP2.88
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-chlorophenyl)-N-[(2S)-1-oxo-1-(pyridin-4-ylmethylamino)propan-2-yl]piperazine-1-carboxamide
CID 52899538
N-[(3-chlorophenyl)methyl]-4-phenylpiperazine-1-carboxamide
CID 110301195
N-[(2R)-1-oxo-1-(pyridin-4-ylmethylamino)propan-2-yl]-4-phenylpiperazine-1-carboxamide
CID 95394965
N-[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide
CID 95395003
N-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide
CID 53370060
N-[(2S)-1-[(2-fluorophenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide
CID 52899407
N-[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide
CID 94975757
N-[(2S)-1-[(3-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-4-pyridin-2-ylpiperazine-1-carboxamide
CID 132992780
4-(3-chlorophenyl)-N-[(2S)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]piperazine-1-carboxamide
CID 52899872
N-[(2S)-1-[(3-fluorophenyl)methylamino]-1-oxopropan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 71964479
N-[(2S)-1-[(3-fluorophenyl)methylamino]-1-oxopropan-2-yl]-4-pyridin-2-ylpiperazine-1-carboxamide
CID 56723865
N-[(2S)-1-(3-acetamidoanilino)-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide
CID 52897814

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(3-chlorophenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide?
The IUPAC name of N-[(2S)-1-[(3-chlorophenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide (CID 52897823) is N-[(2S)-1-[(3-chlorophenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(3-chlorophenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide?
The canonical SMILES for N-[(2S)-1-[(3-chlorophenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide is C[C@H](NC(=O)N1CCN(c2ccccc2)CC1)C(=O)NCc1cccc(Cl)c1.
What is the InChIKey of N-[(2S)-1-[(3-chlorophenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide?
The InChIKey is REOORFZVJQJXEH-INIZCTEOSA-N. The full InChI is InChI=1S/C21H25ClN4O2/c1-16(20(27)23-15-17-6-5-7-18(22)14-17)24-21(28)26-12-10-25(11-13-26)19-8-3-2-4-9-19/h2-9,14,16H,10-13,15H2,1H3,(H,23,27)(H,24,28)/t16-/m0/s1.
What are the key properties of N-[(2S)-1-[(3-chlorophenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide?
N-[(2S)-1-[(3-chlorophenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide has a molecular weight of 400.91 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(3-chlorophenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 52897823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).