[(E)-[2-(imidazol-1-ylmethyl)cyclohexylidene]amino] N-[(3E)-hexa-1,3,5-trien-3-yl]carbamate

C17H22N4O2 — CID 143492271

IUPAC[(E)-[2-(imidazol-1-ylmethyl)cyclohexylidene]amino] N-[(3E)-hexa-1,3,5-trien-3-yl]carbamate
SMILESC=C/C=C(\C=C)NC(=O)O/N=C1\CCCCC1Cn1ccnc1
InChIInChI=1S/C17H22N4O2/c1-3-7-15(4-2)19-17(22)23-20-16-9-6-5-8-14(16)12-21-11-10-18-13-21/h3-4,7,10-11,13-14H,1-2,5-6,8-9,12H2,(H,19,22)/b15-7+,20-16+
InChIKeyUWKSGZXOUVYCQY-CBBFPEKSSA-N
MW314.39 g/mol
LogP3.41
Rot. Bonds6

About [(E)-[2-(imidazol-1-ylmethyl)cyclohexylidene]amino] N-[(3E)-hexa-1,3,5-trien-3-yl]carbamate

[(E)-[2-(imidazol-1-ylmethyl)cyclohexylidene]amino] N-[(3E)-hexa-1,3,5-trien-3-yl]carbamate (PubChem CID 143492271) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is [(E)-[2-(imidazol-1-ylmethyl)cyclohexylidene]amino] N-[(3E)-hexa-1,3,5-trien-3-yl]carbamate.

Molecular Properties

Compound Name[(E)-[2-(imidazol-1-ylmethyl)cyclohexylidene]amino] N-[(3E)-hexa-1,3,5-trien-3-yl]carbamate
PubChem CID143492271
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name[(E)-[2-(imidazol-1-ylmethyl)cyclohexylidene]amino] N-[(3E)-hexa-1,3,5-trien-3-yl]carbamate
SMILESC=C/C=C(\C=C)NC(=O)O/N=C1\CCCCC1Cn1ccnc1
InChIInChI=1S/C17H22N4O2/c1-3-7-15(4-2)19-17(22)23-20-16-9-6-5-8-14(16)12-21-11-10-18-13-21/h3-4,7,10-11,13-14H,1-2,5-6,8-9,12H2,(H,19,22)/b15-7+,20-16+
InChIKeyUWKSGZXOUVYCQY-CBBFPEKSSA-N
XLogP3.41
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.41
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(Z)-[(2R)-2-(imidazol-1-ylmethyl)cyclohexylidene]amino] N-(4-chlorophenyl)carbamate
CID 6927345
(2S)-2-(imidazol-1-ylmethyl)cycloheptan-1-one
CID 93020339
1-[[(1R,2S)-2-(imidazol-1-ylmethyl)cyclohexyl]methyl]imidazole
CID 118636677
1-(cyclooctylmethyl)imidazole
CID 20550238
methyl 4-(imidazol-1-ylmethyl)piperidine-1-carboxylate
CID 139900806
N-cyclopentyl-4-(imidazol-1-ylmethyl)benzamide
CID 43918576
2-cyclopentyl-N-[(1R,2R)-2-hydroxy-4-(imidazol-1-ylmethyl)cyclopentyl]pyrazole-3-carboxamide
CID 166286230
ethyl 3-[5-(imidazol-1-ylmethyl)cyclononyl]prop-2-ynoate
CID 134441238
(NE)-N-[2-(imidazol-1-ylmethyl)-3,4-dihydro-2H-naphthalen-1-ylidene]hydroxylamine
CID 6183753
1-[2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120704922
N-cyclopentyl-2-[4-(imidazol-1-ylmethyl)piperidin-1-yl]acetamide
CID 90493767
tert-butyl N-[(1S,3R)-3-(imidazol-1-ylmethyl)cyclohexyl]carbamate
CID 141424903

Frequently Asked Questions

What is the IUPAC name of [(E)-[2-(imidazol-1-ylmethyl)cyclohexylidene]amino] N-[(3E)-hexa-1,3,5-trien-3-yl]carbamate?
The IUPAC name of [(E)-[2-(imidazol-1-ylmethyl)cyclohexylidene]amino] N-[(3E)-hexa-1,3,5-trien-3-yl]carbamate (CID 143492271) is [(E)-[2-(imidazol-1-ylmethyl)cyclohexylidene]amino] N-[(3E)-hexa-1,3,5-trien-3-yl]carbamate.
What is the SMILES notation for [(E)-[2-(imidazol-1-ylmethyl)cyclohexylidene]amino] N-[(3E)-hexa-1,3,5-trien-3-yl]carbamate?
The canonical SMILES for [(E)-[2-(imidazol-1-ylmethyl)cyclohexylidene]amino] N-[(3E)-hexa-1,3,5-trien-3-yl]carbamate is C=C/C=C(\C=C)NC(=O)O/N=C1\CCCCC1Cn1ccnc1.
What is the InChIKey of [(E)-[2-(imidazol-1-ylmethyl)cyclohexylidene]amino] N-[(3E)-hexa-1,3,5-trien-3-yl]carbamate?
The InChIKey is UWKSGZXOUVYCQY-CBBFPEKSSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-3-7-15(4-2)19-17(22)23-20-16-9-6-5-8-14(16)12-21-11-10-18-13-21/h3-4,7,10-11,13-14H,1-2,5-6,8-9,12H2,(H,19,22)/b15-7+,20-16+.
What are the key properties of [(E)-[2-(imidazol-1-ylmethyl)cyclohexylidene]amino] N-[(3E)-hexa-1,3,5-trien-3-yl]carbamate?
[(E)-[2-(imidazol-1-ylmethyl)cyclohexylidene]amino] N-[(3E)-hexa-1,3,5-trien-3-yl]carbamate has a molecular weight of 314.39 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[2-(imidazol-1-ylmethyl)cyclohexylidene]amino] N-[(3E)-hexa-1,3,5-trien-3-yl]carbamate is sourced from PubChem (CID 143492271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).