2-amino-4-(2-cyclohexyl-3H-benzimidazol-5-yl)-6-[(1-methylpyrrolidin-2-yl)methoxy]-3-nitrobenzamide

C26H32N6O4 — CID 118342503

IUPAC2-amino-4-(2-cyclohexyl-3H-benzimidazol-5-yl)-6-[(1-methylpyrrolidin-2-yl)methoxy]-3-nitrobenzamide
SMILESCN1CCCC1COc1cc(-c2ccc3nc(C4CCCCC4)[nH]c3c2)c([N+](=O)[O-])c(N)c1C(N)=O
InChIInChI=1S/C26H32N6O4/c1-31-11-5-8-17(31)14-36-21-13-18(24(32(34)35)23(27)22(21)25(28)33)16-9-10-19-20(12-16)30-26(29-19)15-6-3-2-4-7-15/h9-10,12-13,15,17H,2-8,11,14,27H2,1H3,(H2,28,33)(H,29,30)
InChIKeyLSXVFXQPYDLSMB-UHFFFAOYSA-N
MW492.58 g/mol
LogP4.34
Rot. Bonds7

About 2-amino-4-(2-cyclohexyl-3H-benzimidazol-5-yl)-6-[(1-methylpyrrolidin-2-yl)methoxy]-3-nitrobenzamide

2-amino-4-(2-cyclohexyl-3H-benzimidazol-5-yl)-6-[(1-methylpyrrolidin-2-yl)methoxy]-3-nitrobenzamide (PubChem CID 118342503) has the molecular formula C26H32N6O4 and a molecular weight of 492.58 g/mol. Its IUPAC name is 2-amino-4-(2-cyclohexyl-3H-benzimidazol-5-yl)-6-[(1-methylpyrrolidin-2-yl)methoxy]-3-nitrobenzamide.

Molecular Properties

Compound Name2-amino-4-(2-cyclohexyl-3H-benzimidazol-5-yl)-6-[(1-methylpyrrolidin-2-yl)methoxy]-3-nitrobenzamide
PubChem CID118342503
Molecular FormulaC26H32N6O4
Molecular Weight492.58 g/mol
Exact Mass492.25
IUPAC Name2-amino-4-(2-cyclohexyl-3H-benzimidazol-5-yl)-6-[(1-methylpyrrolidin-2-yl)methoxy]-3-nitrobenzamide
SMILESCN1CCCC1COc1cc(-c2ccc3nc(C4CCCCC4)[nH]c3c2)c([N+](=O)[O-])c(N)c1C(N)=O
InChIInChI=1S/C26H32N6O4/c1-31-11-5-8-17(31)14-36-21-13-18(24(32(34)35)23(27)22(21)25(28)33)16-9-10-19-20(12-16)30-26(29-19)15-6-3-2-4-7-15/h9-10,12-13,15,17H,2-8,11,14,27H2,1H3,(H2,28,33)(H,29,30)
InChIKeyLSXVFXQPYDLSMB-UHFFFAOYSA-N
XLogP4.34
TPSA153.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2-cyclohexyl-3H-benzimidazol-5-yl)-6-[(1-methylpyrrolidin-2-yl)methoxy]-3-nitrobenzamide?
The IUPAC name of 2-amino-4-(2-cyclohexyl-3H-benzimidazol-5-yl)-6-[(1-methylpyrrolidin-2-yl)methoxy]-3-nitrobenzamide (CID 118342503) is 2-amino-4-(2-cyclohexyl-3H-benzimidazol-5-yl)-6-[(1-methylpyrrolidin-2-yl)methoxy]-3-nitrobenzamide.
What is the SMILES notation for 2-amino-4-(2-cyclohexyl-3H-benzimidazol-5-yl)-6-[(1-methylpyrrolidin-2-yl)methoxy]-3-nitrobenzamide?
The canonical SMILES for 2-amino-4-(2-cyclohexyl-3H-benzimidazol-5-yl)-6-[(1-methylpyrrolidin-2-yl)methoxy]-3-nitrobenzamide is CN1CCCC1COc1cc(-c2ccc3nc(C4CCCCC4)[nH]c3c2)c([N+](=O)[O-])c(N)c1C(N)=O.
What is the InChIKey of 2-amino-4-(2-cyclohexyl-3H-benzimidazol-5-yl)-6-[(1-methylpyrrolidin-2-yl)methoxy]-3-nitrobenzamide?
The InChIKey is LSXVFXQPYDLSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O4/c1-31-11-5-8-17(31)14-36-21-13-18(24(32(34)35)23(27)22(21)25(28)33)16-9-10-19-20(12-16)30-26(29-19)15-6-3-2-4-7-15/h9-10,12-13,15,17H,2-8,11,14,27H2,1H3,(H2,28,33)(H,29,30).
What are the key properties of 2-amino-4-(2-cyclohexyl-3H-benzimidazol-5-yl)-6-[(1-methylpyrrolidin-2-yl)methoxy]-3-nitrobenzamide?
2-amino-4-(2-cyclohexyl-3H-benzimidazol-5-yl)-6-[(1-methylpyrrolidin-2-yl)methoxy]-3-nitrobenzamide has a molecular weight of 492.58 g/mol, XLogP of 4.34, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2-cyclohexyl-3H-benzimidazol-5-yl)-6-[(1-methylpyrrolidin-2-yl)methoxy]-3-nitrobenzamide is sourced from PubChem (CID 118342503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).