4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-N-cyclopropyl-3-nitrobenzamide

C22H23N5O3 — CID 26029930

IUPAC4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-N-cyclopropyl-3-nitrobenzamide
SMILESO=C(NC1CC1)c1ccc(N2CCC(c3nc4ccccc4[nH]3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H23N5O3/c28-22(23-16-6-7-16)15-5-8-19(20(13-15)27(29)30)26-11-9-14(10-12-26)21-24-17-3-1-2-4-18(17)25-21/h1-5,8,13-14,16H,6-7,9-12H2,(H,23,28)(H,24,25)
InChIKeyQOIQQCJKJLIHCE-UHFFFAOYSA-N
MW405.46 g/mol
LogP3.75
Rot. Bonds5

About 4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-N-cyclopropyl-3-nitrobenzamide

4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-N-cyclopropyl-3-nitrobenzamide (PubChem CID 26029930) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is 4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-N-cyclopropyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-N-cyclopropyl-3-nitrobenzamide
PubChem CID26029930
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC Name4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-N-cyclopropyl-3-nitrobenzamide
SMILESO=C(NC1CC1)c1ccc(N2CCC(c3nc4ccccc4[nH]3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H23N5O3/c28-22(23-16-6-7-16)15-5-8-19(20(13-15)27(29)30)26-11-9-14(10-12-26)21-24-17-3-1-2-4-18(17)25-21/h1-5,8,13-14,16H,6-7,9-12H2,(H,23,28)(H,24,25)
InChIKeyQOIQQCJKJLIHCE-UHFFFAOYSA-N
XLogP3.75
TPSA104.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 53.75
H-Bond Donors ≤ 52
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'}

Analyze 4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-N-cyclopropyl-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-6-nitro-3H-quinazolin-4-one
CID 135620404
N-cycloheptyl-3-nitro-4-piperidin-1-ylbenzamide
CID 7312159
N-cyclopentyl-3-nitro-4-piperidin-1-ylbenzamide
CID 23738990
4-[4-(benzenesulfonamido)piperidin-1-yl]-N-cyclopropyl-3-nitrobenzamide
CID 26031798
1-[4-(cyclopropylcarbamoyl)-2-nitrophenyl]azetidine-3-carboxylic acid
CID 122064632
[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanone
CID 33115586
2-[1-(4-bromo-2-nitrophenyl)piperidin-3-yl]-1H-benzimidazole
CID 55503138
N-[3-(cyclopropylcarbamoyl)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 27447562
N-(4-methylcyclohexyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 17404169
N-cyclopropyl-4-[4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]-3-nitrobenzamide
CID 133396299
N-[2-(cyclopropylcarbamoyl)phenyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 26905770
2-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]-1H-benzimidazole
CID 133393278

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-N-cyclopropyl-3-nitrobenzamide?
The IUPAC name of 4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-N-cyclopropyl-3-nitrobenzamide (CID 26029930) is 4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-N-cyclopropyl-3-nitrobenzamide.
What is the SMILES notation for 4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-N-cyclopropyl-3-nitrobenzamide?
The canonical SMILES for 4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-N-cyclopropyl-3-nitrobenzamide is O=C(NC1CC1)c1ccc(N2CCC(c3nc4ccccc4[nH]3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-N-cyclopropyl-3-nitrobenzamide?
The InChIKey is QOIQQCJKJLIHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3/c28-22(23-16-6-7-16)15-5-8-19(20(13-15)27(29)30)26-11-9-14(10-12-26)21-24-17-3-1-2-4-18(17)25-21/h1-5,8,13-14,16H,6-7,9-12H2,(H,23,28)(H,24,25).
What are the key properties of 4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-N-cyclopropyl-3-nitrobenzamide?
4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-N-cyclopropyl-3-nitrobenzamide has a molecular weight of 405.46 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-N-cyclopropyl-3-nitrobenzamide is sourced from PubChem (CID 26029930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).