[(Z)-[(2R)-2-(imidazol-1-ylmethyl)cyclohexylidene]amino] N-(4-chlorophenyl)carbamate

C17H19ClN4O2 — CID 6927345

IUPAC[(Z)-[(2R)-2-(imidazol-1-ylmethyl)cyclohexylidene]amino] N-(4-chlorophenyl)carbamate
SMILESO=C(Nc1ccc(Cl)cc1)O/N=C1/CCCC[C@@H]1Cn1ccnc1
InChIInChI=1S/C17H19ClN4O2/c18-14-5-7-15(8-6-14)20-17(23)24-21-16-4-2-1-3-13(16)11-22-10-9-19-12-22/h5-10,12-13H,1-4,11H2,(H,20,23)/b21-16-/t13-/m1/s1
InChIKeyRAVRMCSMBCNRNQ-QIAIEURZSA-N
MW346.82 g/mol
LogP4.33
Rot. Bonds4

About [(Z)-[(2R)-2-(imidazol-1-ylmethyl)cyclohexylidene]amino] N-(4-chlorophenyl)carbamate

[(Z)-[(2R)-2-(imidazol-1-ylmethyl)cyclohexylidene]amino] N-(4-chlorophenyl)carbamate (PubChem CID 6927345) has the molecular formula C17H19ClN4O2 and a molecular weight of 346.82 g/mol. Its IUPAC name is [(Z)-[(2R)-2-(imidazol-1-ylmethyl)cyclohexylidene]amino] N-(4-chlorophenyl)carbamate.

Molecular Properties

Compound Name[(Z)-[(2R)-2-(imidazol-1-ylmethyl)cyclohexylidene]amino] N-(4-chlorophenyl)carbamate
PubChem CID6927345
Molecular FormulaC17H19ClN4O2
Molecular Weight346.82 g/mol
Exact Mass346.12
IUPAC Name[(Z)-[(2R)-2-(imidazol-1-ylmethyl)cyclohexylidene]amino] N-(4-chlorophenyl)carbamate
SMILESO=C(Nc1ccc(Cl)cc1)O/N=C1/CCCC[C@@H]1Cn1ccnc1
InChIInChI=1S/C17H19ClN4O2/c18-14-5-7-15(8-6-14)20-17(23)24-21-16-4-2-1-3-13(16)11-22-10-9-19-12-22/h5-10,12-13H,1-4,11H2,(H,20,23)/b21-16-/t13-/m1/s1
InChIKeyRAVRMCSMBCNRNQ-QIAIEURZSA-N
XLogP4.33
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.82
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-[2-(imidazol-1-ylmethyl)cyclohexylidene]amino] N-[(3E)-hexa-1,3,5-trien-3-yl]carbamate
CID 143492271
(2S)-2-(imidazol-1-ylmethyl)cycloheptan-1-one
CID 93020339
cis-(1R,2R)-1-[(4-chlorophenyl)methyl]-2-(imidazol-1-ylmethyl)cyclopentan-1-ol
CID 67648052
[(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl N-(4-chlorophenyl)carbamate
CID 7290179
1-[[(1R,2S)-2-(imidazol-1-ylmethyl)cyclohexyl]methyl]imidazole
CID 118636677
1-[[(2R,6S)-6-[(4-chlorophenyl)methoxy]oxan-2-yl]methyl]imidazole
CID 54148970
[2-(aminomethyl)cyclohexyl] N-(4-chlorophenyl)carbamate
CID 79337964
4-(cyclohexylcarbamoylamino)-N-[4-(imidazol-1-ylmethyl)phenyl]piperidine-1-carboxamide
CID 86933267
(2R)-N-[(4-chloro-2-fluorophenyl)methyl]-2-(imidazol-1-ylmethyl)pyrrolidine-1-carboxamide
CID 124619820
N-cyclopentyl-4-(imidazol-1-ylmethyl)benzamide
CID 43918576
(2S)-N-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-(imidazol-1-ylmethyl)pyrrolidine-1-carboxamide
CID 124568548
N-(4-chlorophenyl)-2-oxocyclohexane-1-carboxamide
CID 581272

Frequently Asked Questions

What is the IUPAC name of [(Z)-[(2R)-2-(imidazol-1-ylmethyl)cyclohexylidene]amino] N-(4-chlorophenyl)carbamate?
The IUPAC name of [(Z)-[(2R)-2-(imidazol-1-ylmethyl)cyclohexylidene]amino] N-(4-chlorophenyl)carbamate (CID 6927345) is [(Z)-[(2R)-2-(imidazol-1-ylmethyl)cyclohexylidene]amino] N-(4-chlorophenyl)carbamate.
What is the SMILES notation for [(Z)-[(2R)-2-(imidazol-1-ylmethyl)cyclohexylidene]amino] N-(4-chlorophenyl)carbamate?
The canonical SMILES for [(Z)-[(2R)-2-(imidazol-1-ylmethyl)cyclohexylidene]amino] N-(4-chlorophenyl)carbamate is O=C(Nc1ccc(Cl)cc1)O/N=C1/CCCC[C@@H]1Cn1ccnc1.
What is the InChIKey of [(Z)-[(2R)-2-(imidazol-1-ylmethyl)cyclohexylidene]amino] N-(4-chlorophenyl)carbamate?
The InChIKey is RAVRMCSMBCNRNQ-QIAIEURZSA-N. The full InChI is InChI=1S/C17H19ClN4O2/c18-14-5-7-15(8-6-14)20-17(23)24-21-16-4-2-1-3-13(16)11-22-10-9-19-12-22/h5-10,12-13H,1-4,11H2,(H,20,23)/b21-16-/t13-/m1/s1.
What are the key properties of [(Z)-[(2R)-2-(imidazol-1-ylmethyl)cyclohexylidene]amino] N-(4-chlorophenyl)carbamate?
[(Z)-[(2R)-2-(imidazol-1-ylmethyl)cyclohexylidene]amino] N-(4-chlorophenyl)carbamate has a molecular weight of 346.82 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[(2R)-2-(imidazol-1-ylmethyl)cyclohexylidene]amino] N-(4-chlorophenyl)carbamate is sourced from PubChem (CID 6927345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).