4-[4-(benzylamino)-3-nitrophenyl]-N-cyclohexyl-N-methylimidazole-1-carboxamide

C24H27N5O3 — CID 66683104

IUPAC4-[4-(benzylamino)-3-nitrophenyl]-N-cyclohexyl-N-methylimidazole-1-carboxamide
SMILESCN(C(=O)n1cnc(-c2ccc(NCc3ccccc3)c([N+](=O)[O-])c2)c1)C1CCCCC1
InChIInChI=1S/C24H27N5O3/c1-27(20-10-6-3-7-11-20)24(30)28-16-22(26-17-28)19-12-13-21(23(14-19)29(31)32)25-15-18-8-4-2-5-9-18/h2,4-5,8-9,12-14,16-17,20,25H,3,6-7,10-11,15H2,1H3
InChIKeyVFFATAXRHALNFX-UHFFFAOYSA-N
MW433.51 g/mol
LogP5.30
Rot. Bonds6

About 4-[4-(benzylamino)-3-nitrophenyl]-N-cyclohexyl-N-methylimidazole-1-carboxamide

4-[4-(benzylamino)-3-nitrophenyl]-N-cyclohexyl-N-methylimidazole-1-carboxamide (PubChem CID 66683104) has the molecular formula C24H27N5O3 and a molecular weight of 433.51 g/mol. Its IUPAC name is 4-[4-(benzylamino)-3-nitrophenyl]-N-cyclohexyl-N-methylimidazole-1-carboxamide.

Molecular Properties

Compound Name4-[4-(benzylamino)-3-nitrophenyl]-N-cyclohexyl-N-methylimidazole-1-carboxamide
PubChem CID66683104
Molecular FormulaC24H27N5O3
Molecular Weight433.51 g/mol
Exact Mass433.21
IUPAC Name4-[4-(benzylamino)-3-nitrophenyl]-N-cyclohexyl-N-methylimidazole-1-carboxamide
SMILESCN(C(=O)n1cnc(-c2ccc(NCc3ccccc3)c([N+](=O)[O-])c2)c1)C1CCCCC1
InChIInChI=1S/C24H27N5O3/c1-27(20-10-6-3-7-11-20)24(30)28-16-22(26-17-28)19-12-13-21(23(14-19)29(31)32)25-15-18-8-4-2-5-9-18/h2,4-5,8-9,12-14,16-17,20,25H,3,6-7,10-11,15H2,1H3
InChIKeyVFFATAXRHALNFX-UHFFFAOYSA-N
XLogP5.30
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.51
LogP ≤ 55.30
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 4-[4-(benzylamino)-3-nitrophenyl]-N-cyclohexyl-N-methylimidazole-1-carboxamide?
The IUPAC name of 4-[4-(benzylamino)-3-nitrophenyl]-N-cyclohexyl-N-methylimidazole-1-carboxamide (CID 66683104) is 4-[4-(benzylamino)-3-nitrophenyl]-N-cyclohexyl-N-methylimidazole-1-carboxamide.
What is the SMILES notation for 4-[4-(benzylamino)-3-nitrophenyl]-N-cyclohexyl-N-methylimidazole-1-carboxamide?
The canonical SMILES for 4-[4-(benzylamino)-3-nitrophenyl]-N-cyclohexyl-N-methylimidazole-1-carboxamide is CN(C(=O)n1cnc(-c2ccc(NCc3ccccc3)c([N+](=O)[O-])c2)c1)C1CCCCC1.
What is the InChIKey of 4-[4-(benzylamino)-3-nitrophenyl]-N-cyclohexyl-N-methylimidazole-1-carboxamide?
The InChIKey is VFFATAXRHALNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3/c1-27(20-10-6-3-7-11-20)24(30)28-16-22(26-17-28)19-12-13-21(23(14-19)29(31)32)25-15-18-8-4-2-5-9-18/h2,4-5,8-9,12-14,16-17,20,25H,3,6-7,10-11,15H2,1H3.
What are the key properties of 4-[4-(benzylamino)-3-nitrophenyl]-N-cyclohexyl-N-methylimidazole-1-carboxamide?
4-[4-(benzylamino)-3-nitrophenyl]-N-cyclohexyl-N-methylimidazole-1-carboxamide has a molecular weight of 433.51 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(benzylamino)-3-nitrophenyl]-N-cyclohexyl-N-methylimidazole-1-carboxamide is sourced from PubChem (CID 66683104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).