methyl 1-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]cyclohexane-1-carboxylate

C18H20N4O5 — CID 51337340

IUPACmethyl 1-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)c2ccc(-n3ccnc3)c([N+](=O)[O-])c2)CCCCC1
InChIInChI=1S/C18H20N4O5/c1-27-17(24)18(7-3-2-4-8-18)20-16(23)13-5-6-14(15(11-13)22(25)26)21-10-9-19-12-21/h5-6,9-12H,2-4,7-8H2,1H3,(H,20,23)
InChIKeyJPHRQOOPPYQXDU-UHFFFAOYSA-N
MW372.38 g/mol
LogP2.39
Rot. Bonds5

About methyl 1-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]cyclohexane-1-carboxylate

methyl 1-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]cyclohexane-1-carboxylate (PubChem CID 51337340) has the molecular formula C18H20N4O5 and a molecular weight of 372.38 g/mol. Its IUPAC name is methyl 1-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]cyclohexane-1-carboxylate
PubChem CID51337340
Molecular FormulaC18H20N4O5
Molecular Weight372.38 g/mol
Exact Mass372.14
IUPAC Namemethyl 1-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)c2ccc(-n3ccnc3)c([N+](=O)[O-])c2)CCCCC1
InChIInChI=1S/C18H20N4O5/c1-27-17(24)18(7-3-2-4-8-18)20-16(23)13-5-6-14(15(11-13)22(25)26)21-10-9-19-12-21/h5-6,9-12H,2-4,7-8H2,1H3,(H,20,23)
InChIKeyJPHRQOOPPYQXDU-UHFFFAOYSA-N
XLogP2.39
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 1-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]cyclohexane-1-carboxylate 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

N-(1,1-dioxothian-4-yl)-4-imidazol-1-yl-3-nitrobenzamide
CID 60512004
4-imidazol-1-yl-N-(4-methylphenyl)-3-nitrobenzamide
CID 26086024
N-(1-cyclopropylethyl)-4-imidazol-1-yl-3-nitrobenzamide
CID 45352289
methyl 6-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]hexanoate
CID 78802345
N-[2-(cycloheptylamino)ethyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 119621087
(2S)-2-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]-3-methylbutanoic acid
CID 119360472
4-imidazol-1-yl-3-nitro-N-pyrrolidin-3-ylbenzamide
CID 119453564
N-[2-(4-fluorophenyl)ethyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 39044091
N-[2,6-di(propan-2-yl)phenyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 55335183
2-[(4-imidazol-1-yl-3-nitrobenzoyl)-(2-methoxyethyl)amino]acetic acid
CID 119348205
N-(4-chloro-2-methoxy-5-methylphenyl)-4-imidazol-1-yl-3-nitrobenzamide
CID 39044462
(2-methoxyphenyl) 4-imidazol-1-yl-3-nitrobenzoate
CID 51149619

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]cyclohexane-1-carboxylate (CID 51337340) is methyl 1-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]cyclohexane-1-carboxylate is COC(=O)C1(NC(=O)c2ccc(-n3ccnc3)c([N+](=O)[O-])c2)CCCCC1.
What is the InChIKey of methyl 1-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]cyclohexane-1-carboxylate?
The InChIKey is JPHRQOOPPYQXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O5/c1-27-17(24)18(7-3-2-4-8-18)20-16(23)13-5-6-14(15(11-13)22(25)26)21-10-9-19-12-21/h5-6,9-12H,2-4,7-8H2,1H3,(H,20,23).
What are the key properties of methyl 1-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]cyclohexane-1-carboxylate?
methyl 1-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]cyclohexane-1-carboxylate has a molecular weight of 372.38 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 51337340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).