methyl 1-[3-(4-imidazol-1-ylphenyl)prop-2-enoylamino]-4-methylcyclohexane-1-carboxylate

C21H25N3O3 — CID 91942442

IUPACmethyl 1-[3-(4-imidazol-1-ylphenyl)prop-2-enoylamino]-4-methylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)C=Cc2ccc(-n3ccnc3)cc2)CCC(C)CC1
InChIInChI=1S/C21H25N3O3/c1-16-9-11-21(12-10-16,20(26)27-2)23-19(25)8-5-17-3-6-18(7-4-17)24-14-13-22-15-24/h3-8,13-16H,9-12H2,1-2H3,(H,23,25)
InChIKeyDOEFAOLXDWAKHQ-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.12
Rot. Bonds5

About methyl 1-[3-(4-imidazol-1-ylphenyl)prop-2-enoylamino]-4-methylcyclohexane-1-carboxylate

methyl 1-[3-(4-imidazol-1-ylphenyl)prop-2-enoylamino]-4-methylcyclohexane-1-carboxylate (PubChem CID 91942442) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is methyl 1-[3-(4-imidazol-1-ylphenyl)prop-2-enoylamino]-4-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-(4-imidazol-1-ylphenyl)prop-2-enoylamino]-4-methylcyclohexane-1-carboxylate
PubChem CID91942442
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Namemethyl 1-[3-(4-imidazol-1-ylphenyl)prop-2-enoylamino]-4-methylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)C=Cc2ccc(-n3ccnc3)cc2)CCC(C)CC1
InChIInChI=1S/C21H25N3O3/c1-16-9-11-21(12-10-16,20(26)27-2)23-19(25)8-5-17-3-6-18(7-4-17)24-14-13-22-15-24/h3-8,13-16H,9-12H2,1-2H3,(H,23,25)
InChIKeyDOEFAOLXDWAKHQ-UHFFFAOYSA-N
XLogP3.12
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-(4-imidazol-1-ylphenyl)prop-2-enoylamino]-4-methylcyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[3-(4-imidazol-1-ylphenyl)prop-2-enoylamino]-4-methylcyclohexane-1-carboxylate (CID 91942442) is methyl 1-[3-(4-imidazol-1-ylphenyl)prop-2-enoylamino]-4-methylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[3-(4-imidazol-1-ylphenyl)prop-2-enoylamino]-4-methylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[3-(4-imidazol-1-ylphenyl)prop-2-enoylamino]-4-methylcyclohexane-1-carboxylate is COC(=O)C1(NC(=O)C=Cc2ccc(-n3ccnc3)cc2)CCC(C)CC1.
What is the InChIKey of methyl 1-[3-(4-imidazol-1-ylphenyl)prop-2-enoylamino]-4-methylcyclohexane-1-carboxylate?
The InChIKey is DOEFAOLXDWAKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-16-9-11-21(12-10-16,20(26)27-2)23-19(25)8-5-17-3-6-18(7-4-17)24-14-13-22-15-24/h3-8,13-16H,9-12H2,1-2H3,(H,23,25).
What are the key properties of methyl 1-[3-(4-imidazol-1-ylphenyl)prop-2-enoylamino]-4-methylcyclohexane-1-carboxylate?
methyl 1-[3-(4-imidazol-1-ylphenyl)prop-2-enoylamino]-4-methylcyclohexane-1-carboxylate has a molecular weight of 367.45 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-(4-imidazol-1-ylphenyl)prop-2-enoylamino]-4-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 91942442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).