1-cyclohexyl-N-[[4-(N-methylanilino)-3-nitrophenyl]methyl]benzimidazol-2-amine

C27H29N5O2 — CID 167804159

IUPAC1-cyclohexyl-N-[[4-(N-methylanilino)-3-nitrophenyl]methyl]benzimidazol-2-amine
SMILESCN(c1ccccc1)c1ccc(CNc2nc3ccccc3n2C2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C27H29N5O2/c1-30(21-10-4-2-5-11-21)25-17-16-20(18-26(25)32(33)34)19-28-27-29-23-14-8-9-15-24(23)31(27)22-12-6-3-7-13-22/h2,4-5,8-11,14-18,22H,3,6-7,12-13,19H2,1H3,(H,28,29)
InChIKeyYLOBZDOAWJOIIZ-UHFFFAOYSA-N
MW455.56 g/mol
LogP6.83
Rot. Bonds7

About 1-cyclohexyl-N-[[4-(N-methylanilino)-3-nitrophenyl]methyl]benzimidazol-2-amine

1-cyclohexyl-N-[[4-(N-methylanilino)-3-nitrophenyl]methyl]benzimidazol-2-amine (PubChem CID 167804159) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 1-cyclohexyl-N-[[4-(N-methylanilino)-3-nitrophenyl]methyl]benzimidazol-2-amine.

Molecular Properties

Compound Name1-cyclohexyl-N-[[4-(N-methylanilino)-3-nitrophenyl]methyl]benzimidazol-2-amine
PubChem CID167804159
Molecular FormulaC27H29N5O2
Molecular Weight455.56 g/mol
Exact Mass455.23
IUPAC Name1-cyclohexyl-N-[[4-(N-methylanilino)-3-nitrophenyl]methyl]benzimidazol-2-amine
SMILESCN(c1ccccc1)c1ccc(CNc2nc3ccccc3n2C2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C27H29N5O2/c1-30(21-10-4-2-5-11-21)25-17-16-20(18-26(25)32(33)34)19-28-27-29-23-14-8-9-15-24(23)31(27)22-12-6-3-7-13-22/h2,4-5,8-11,14-18,22H,3,6-7,12-13,19H2,1H3,(H,28,29)
InChIKeyYLOBZDOAWJOIIZ-UHFFFAOYSA-N
XLogP6.83
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-N-[[4-(N-methylanilino)-3-nitrophenyl]methyl]benzimidazol-2-amine?
The IUPAC name of 1-cyclohexyl-N-[[4-(N-methylanilino)-3-nitrophenyl]methyl]benzimidazol-2-amine (CID 167804159) is 1-cyclohexyl-N-[[4-(N-methylanilino)-3-nitrophenyl]methyl]benzimidazol-2-amine.
What is the SMILES notation for 1-cyclohexyl-N-[[4-(N-methylanilino)-3-nitrophenyl]methyl]benzimidazol-2-amine?
The canonical SMILES for 1-cyclohexyl-N-[[4-(N-methylanilino)-3-nitrophenyl]methyl]benzimidazol-2-amine is CN(c1ccccc1)c1ccc(CNc2nc3ccccc3n2C2CCCCC2)cc1[N+](=O)[O-].
What is the InChIKey of 1-cyclohexyl-N-[[4-(N-methylanilino)-3-nitrophenyl]methyl]benzimidazol-2-amine?
The InChIKey is YLOBZDOAWJOIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2/c1-30(21-10-4-2-5-11-21)25-17-16-20(18-26(25)32(33)34)19-28-27-29-23-14-8-9-15-24(23)31(27)22-12-6-3-7-13-22/h2,4-5,8-11,14-18,22H,3,6-7,12-13,19H2,1H3,(H,28,29).
What are the key properties of 1-cyclohexyl-N-[[4-(N-methylanilino)-3-nitrophenyl]methyl]benzimidazol-2-amine?
1-cyclohexyl-N-[[4-(N-methylanilino)-3-nitrophenyl]methyl]benzimidazol-2-amine has a molecular weight of 455.56 g/mol, XLogP of 6.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-N-[[4-(N-methylanilino)-3-nitrophenyl]methyl]benzimidazol-2-amine is sourced from PubChem (CID 167804159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).