2-chloro-N-[(2S)-1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]benzamide

C20H27ClN4O2 — CID 30954815

IUPAC2-chloro-N-[(2S)-1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCc1cc(C)n(CCCNC(=O)[C@@H](NC(=O)c2ccccc2Cl)C(C)C)n1
InChIInChI=1S/C20H27ClN4O2/c1-13(2)18(23-19(26)16-8-5-6-9-17(16)21)20(27)22-10-7-11-25-15(4)12-14(3)24-25/h5-6,8-9,12-13,18H,7,10-11H2,1-4H3,(H,22,27)(H,23,26)/t18-/m0/s1
InChIKeyTVWWWTJRNQERBA-SFHVURJKSA-N
MW390.92 g/mol
LogP3.11
Rot. Bonds8

About 2-chloro-N-[(2S)-1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]benzamide

2-chloro-N-[(2S)-1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 30954815) has the molecular formula C20H27ClN4O2 and a molecular weight of 390.92 g/mol. Its IUPAC name is 2-chloro-N-[(2S)-1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(2S)-1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID30954815
Molecular FormulaC20H27ClN4O2
Molecular Weight390.92 g/mol
Exact Mass390.18
IUPAC Name2-chloro-N-[(2S)-1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCc1cc(C)n(CCCNC(=O)[C@@H](NC(=O)c2ccccc2Cl)C(C)C)n1
InChIInChI=1S/C20H27ClN4O2/c1-13(2)18(23-19(26)16-8-5-6-9-17(16)21)20(27)22-10-7-11-25-15(4)12-14(3)24-25/h5-6,8-9,12-13,18H,7,10-11H2,1-4H3,(H,22,27)(H,23,26)/t18-/m0/s1
InChIKeyTVWWWTJRNQERBA-SFHVURJKSA-N
XLogP3.11
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.92
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,4-dichloro-N-[(2S)-1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 30954411
(2S)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide
CID 29218907
2-chloro-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]benzamide
CID 7444942
2-chloro-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide
CID 119392237
2-chloro-N-[(2S)-1-[3-(4-ethylpiperazin-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 51941916
2-chloro-N-[3-methyl-1-(4-methylpentylamino)-1-oxobutan-2-yl]benzamide
CID 46447854
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylpropanamide
CID 115571202
2-[2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]phenyl]sulfanylpropanoic acid
CID 119179433
2-chloro-N-[1-(ethylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 47100101
2-chloro-N-[1-(3,3-diphenylpropylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 4837433
2-chloro-N-[3-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propylamino]-1-oxobutan-2-yl]benzamide
CID 46402931
2-amino-6-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]benzamide
CID 114536102

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2S)-1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[(2S)-1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]benzamide (CID 30954815) is 2-chloro-N-[(2S)-1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[(2S)-1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[(2S)-1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]benzamide is Cc1cc(C)n(CCCNC(=O)[C@@H](NC(=O)c2ccccc2Cl)C(C)C)n1.
What is the InChIKey of 2-chloro-N-[(2S)-1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is TVWWWTJRNQERBA-SFHVURJKSA-N. The full InChI is InChI=1S/C20H27ClN4O2/c1-13(2)18(23-19(26)16-8-5-6-9-17(16)21)20(27)22-10-7-11-25-15(4)12-14(3)24-25/h5-6,8-9,12-13,18H,7,10-11H2,1-4H3,(H,22,27)(H,23,26)/t18-/m0/s1.
What are the key properties of 2-chloro-N-[(2S)-1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]benzamide?
2-chloro-N-[(2S)-1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 390.92 g/mol, XLogP of 3.11, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2S)-1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 30954815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).