N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-(cyclopropylamino)-3-nitrobenzamide

C21H23N5O3 — CID 55943106

IUPACN-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-(cyclopropylamino)-3-nitrobenzamide
SMILESCC(C)[C@H](NC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H23N5O3/c1-12(2)19(20-23-15-5-3-4-6-16(15)24-20)25-21(27)13-7-10-17(22-14-8-9-14)18(11-13)26(28)29/h3-7,10-12,14,19,22H,8-9H2,1-2H3,(H,23,24)(H,25,27)/t19-/m0/s1
InChIKeySPCYHTSRDQPFPZ-IBGZPJMESA-N
MW393.45 g/mol
LogP4.17
Rot. Bonds7

About N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-(cyclopropylamino)-3-nitrobenzamide

N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-(cyclopropylamino)-3-nitrobenzamide (PubChem CID 55943106) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-(cyclopropylamino)-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-(cyclopropylamino)-3-nitrobenzamide
PubChem CID55943106
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC NameN-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-(cyclopropylamino)-3-nitrobenzamide
SMILESCC(C)[C@H](NC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H23N5O3/c1-12(2)19(20-23-15-5-3-4-6-16(15)24-20)25-21(27)13-7-10-17(22-14-8-9-14)18(11-13)26(28)29/h3-7,10-12,14,19,22H,8-9H2,1-2H3,(H,23,24)(H,25,27)/t19-/m0/s1
InChIKeySPCYHTSRDQPFPZ-IBGZPJMESA-N
XLogP4.17
TPSA112.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-2-methyl-3-phenylpropanoic acid
CID 119219095
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
CID 23474627
(2R)-2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-3-methylbutanoic acid
CID 119368655
N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-3-methyl-4-nitrobenzamide
CID 39964771
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-chlorobenzamide
CID 3701693
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-methylindole-5-carboxamide
CID 86206903
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-(propan-2-ylsulfamoyl)benzamide
CID 16596277
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(cyclopentylsulfamoyl)benzamide
CID 55938807
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-cyanobenzamide
CID 51158118
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-methoxybenzamide
CID 22695827
N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-methylindole-6-carboxamide
CID 124847703
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-methylsulfonyl-2-nitroaniline
CID 25491273

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-(cyclopropylamino)-3-nitrobenzamide?
The IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-(cyclopropylamino)-3-nitrobenzamide (CID 55943106) is N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-(cyclopropylamino)-3-nitrobenzamide.
What is the SMILES notation for N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-(cyclopropylamino)-3-nitrobenzamide?
The canonical SMILES for N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-(cyclopropylamino)-3-nitrobenzamide is CC(C)[C@H](NC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-(cyclopropylamino)-3-nitrobenzamide?
The InChIKey is SPCYHTSRDQPFPZ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H23N5O3/c1-12(2)19(20-23-15-5-3-4-6-16(15)24-20)25-21(27)13-7-10-17(22-14-8-9-14)18(11-13)26(28)29/h3-7,10-12,14,19,22H,8-9H2,1-2H3,(H,23,24)(H,25,27)/t19-/m0/s1.
What are the key properties of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-(cyclopropylamino)-3-nitrobenzamide?
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-(cyclopropylamino)-3-nitrobenzamide has a molecular weight of 393.45 g/mol, XLogP of 4.17, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-(cyclopropylamino)-3-nitrobenzamide is sourced from PubChem (CID 55943106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).