N-[1-[2-(1H-benzimidazol-2-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide

C21H23ClN4O2 — CID 17449230

IUPACN-[1-[2-(1H-benzimidazol-2-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
SMILESCC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)NCCc1nc2ccccc2[nH]1
InChIInChI=1S/C21H23ClN4O2/c1-13(2)19(26-20(27)14-7-9-15(22)10-8-14)21(28)23-12-11-18-24-16-5-3-4-6-17(16)25-18/h3-10,13,19H,11-12H2,1-2H3,(H,23,28)(H,24,25)(H,26,27)
InChIKeyVDOKAMRJJCTSCK-UHFFFAOYSA-N
MW398.89 g/mol
LogP3.33
Rot. Bonds7

About N-[1-[2-(1H-benzimidazol-2-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide

N-[1-[2-(1H-benzimidazol-2-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide (PubChem CID 17449230) has the molecular formula C21H23ClN4O2 and a molecular weight of 398.89 g/mol. Its IUPAC name is N-[1-[2-(1H-benzimidazol-2-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[1-[2-(1H-benzimidazol-2-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
PubChem CID17449230
Molecular FormulaC21H23ClN4O2
Molecular Weight398.89 g/mol
Exact Mass398.15
IUPAC NameN-[1-[2-(1H-benzimidazol-2-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
SMILESCC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)NCCc1nc2ccccc2[nH]1
InChIInChI=1S/C21H23ClN4O2/c1-13(2)19(26-20(27)14-7-9-15(22)10-8-14)21(28)23-12-11-18-24-16-5-3-4-6-17(16)25-18/h3-10,13,19H,11-12H2,1-2H3,(H,23,28)(H,24,25)(H,26,27)
InChIKeyVDOKAMRJJCTSCK-UHFFFAOYSA-N
XLogP3.33
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S)-1-[2-(1H-benzimidazol-2-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 25339429
N-[1-[2-(1H-benzimidazol-2-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 42919415
N-[(2R)-1-[2-(1H-benzimidazol-2-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 27161634
N-[1-[2-(1H-benzimidazol-2-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 42919417
N-[1-[3-(1H-benzimidazol-2-yl)propylamino]-1-oxo-3-phenylpropan-2-yl]-4-chlorobenzamide
CID 55461044
4-chloro-N-[(2R)-3-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethylamino]-1-oxobutan-2-yl]benzamide
CID 52521357
4-chloro-N-[1-[2-(4-chlorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 74645871
N-[(2S)-1-[3-(1H-benzimidazol-2-yl)propylamino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 30360173
(2R)-2-amino-N-[2-(1H-benzimidazol-2-yl)ethyl]propanamide
CID 119835125
N-[(Z)-3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 6533664
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-chlorobenzamide
CID 3701693
4-chloro-N-[1-(2-hydroxyethylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 78783056

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(1H-benzimidazol-2-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide?
The IUPAC name of N-[1-[2-(1H-benzimidazol-2-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide (CID 17449230) is N-[1-[2-(1H-benzimidazol-2-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide.
What is the SMILES notation for N-[1-[2-(1H-benzimidazol-2-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide?
The canonical SMILES for N-[1-[2-(1H-benzimidazol-2-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide is CC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)NCCc1nc2ccccc2[nH]1.
What is the InChIKey of N-[1-[2-(1H-benzimidazol-2-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide?
The InChIKey is VDOKAMRJJCTSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2/c1-13(2)19(26-20(27)14-7-9-15(22)10-8-14)21(28)23-12-11-18-24-16-5-3-4-6-17(16)25-18/h3-10,13,19H,11-12H2,1-2H3,(H,23,28)(H,24,25)(H,26,27).
What are the key properties of N-[1-[2-(1H-benzimidazol-2-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide?
N-[1-[2-(1H-benzimidazol-2-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide has a molecular weight of 398.89 g/mol, XLogP of 3.33, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(1H-benzimidazol-2-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide is sourced from PubChem (CID 17449230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).