4-(4-chlorophenyl)-N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]piperazine-1-carboxamide

C19H29ClN4O2 — CID 71829630

IUPAC4-(4-chlorophenyl)-N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]piperazine-1-carboxamide
SMILESCC(C)NC(=O)[C@@H](NC(=O)N1CCN(c2ccc(Cl)cc2)CC1)C(C)C
InChIInChI=1S/C19H29ClN4O2/c1-13(2)17(18(25)21-14(3)4)22-19(26)24-11-9-23(10-12-24)16-7-5-15(20)6-8-16/h5-8,13-14,17H,9-12H2,1-4H3,(H,21,25)(H,22,26)/t17-/m0/s1
InChIKeyFRNOTDJVCALIKH-KRWDZBQOSA-N
MW380.92 g/mol
LogP2.72
Rot. Bonds5

About 4-(4-chlorophenyl)-N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]piperazine-1-carboxamide

4-(4-chlorophenyl)-N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]piperazine-1-carboxamide (PubChem CID 71829630) has the molecular formula C19H29ClN4O2 and a molecular weight of 380.92 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]piperazine-1-carboxamide
PubChem CID71829630
Molecular FormulaC19H29ClN4O2
Molecular Weight380.92 g/mol
Exact Mass380.20
IUPAC Name4-(4-chlorophenyl)-N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]piperazine-1-carboxamide
SMILESCC(C)NC(=O)[C@@H](NC(=O)N1CCN(c2ccc(Cl)cc2)CC1)C(C)C
InChIInChI=1S/C19H29ClN4O2/c1-13(2)17(18(25)21-14(3)4)22-19(26)24-11-9-23(10-12-24)16-7-5-15(20)6-8-16/h5-8,13-14,17H,9-12H2,1-4H3,(H,21,25)(H,22,26)/t17-/m0/s1
InChIKeyFRNOTDJVCALIKH-KRWDZBQOSA-N
XLogP2.72
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.92
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-(4-chlorophenyl)-N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]piperazine-1-carboxamide with MolForge

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Related Compounds

Nbd-556
CID 1570601
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CID 70679349
(3S)-N~3~-(4-chloro-3-fluorophenyl)-N~1~-propylpiperidine-1,3-dicarboxamide
CID 139267758
(3S)-N~1~-(2-aminoethyl)-N~3~-(4-chloro-3-fluorophenyl)piperidine-1,3-dicarboxamide
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CID 4120877

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]piperazine-1-carboxamide?
The IUPAC name of 4-(4-chlorophenyl)-N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]piperazine-1-carboxamide (CID 71829630) is 4-(4-chlorophenyl)-N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(4-chlorophenyl)-N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]piperazine-1-carboxamide?
The canonical SMILES for 4-(4-chlorophenyl)-N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]piperazine-1-carboxamide is CC(C)NC(=O)[C@@H](NC(=O)N1CCN(c2ccc(Cl)cc2)CC1)C(C)C.
What is the InChIKey of 4-(4-chlorophenyl)-N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]piperazine-1-carboxamide?
The InChIKey is FRNOTDJVCALIKH-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H29ClN4O2/c1-13(2)17(18(25)21-14(3)4)22-19(26)24-11-9-23(10-12-24)16-7-5-15(20)6-8-16/h5-8,13-14,17H,9-12H2,1-4H3,(H,21,25)(H,22,26)/t17-/m0/s1.
What are the key properties of 4-(4-chlorophenyl)-N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]piperazine-1-carboxamide?
4-(4-chlorophenyl)-N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]piperazine-1-carboxamide has a molecular weight of 380.92 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 71829630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).