methyl N-[1-(4-imidazol-1-ylphenyl)ethylideneamino]carbamate

C13H14N4O2 — CID 1471816

IUPACmethyl N-[1-(4-imidazol-1-ylphenyl)ethylideneamino]carbamate
SMILESCOC(=O)NN=C(C)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C13H14N4O2/c1-10(15-16-13(18)19-2)11-3-5-12(6-4-11)17-8-7-14-9-17/h3-9H,1-2H3,(H,16,18)
InChIKeyPMMXKYYFESLKBS-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.95
Rot. Bonds3

About methyl N-[1-(4-imidazol-1-ylphenyl)ethylideneamino]carbamate

methyl N-[1-(4-imidazol-1-ylphenyl)ethylideneamino]carbamate (PubChem CID 1471816) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is methyl N-[1-(4-imidazol-1-ylphenyl)ethylideneamino]carbamate.

Molecular Properties

Compound Namemethyl N-[1-(4-imidazol-1-ylphenyl)ethylideneamino]carbamate
PubChem CID1471816
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Namemethyl N-[1-(4-imidazol-1-ylphenyl)ethylideneamino]carbamate
SMILESCOC(=O)NN=C(C)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C13H14N4O2/c1-10(15-16-13(18)19-2)11-3-5-12(6-4-11)17-8-7-14-9-17/h3-9H,1-2H3,(H,16,18)
InChIKeyPMMXKYYFESLKBS-UHFFFAOYSA-N
XLogP1.95
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-1-(4-imidazol-1-ylphenyl)ethylideneamino]propanamide
CID 17250261
N-[1-(4-imidazol-1-ylphenyl)ethylideneamino]-3,4-dimethoxybenzamide
CID 3484364
1-[(E)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-3-phenylthiourea
CID 86577640
N-[(Z)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-9H-xanthene-9-carboxamide
CID 6092650
2-(2,4-dichlorophenoxy)-N-[(Z)-1-(4-imidazol-1-ylphenyl)ethylideneamino]acetamide
CID 9060430
[1-(4-imidazol-1-ylphenyl)ethylideneamino] N-phenylcarbamate
CID 1487834
2-[2-[1-(4-imidazol-1-ylphenyl)ethylidene]hydrazinyl]benzoic acid
CID 4238759
4-amino-3,5,6-trichloro-N-[1-(4-imidazol-1-ylphenyl)ethylideneamino]pyridine-2-carboxamide
CID 5098964
N-[(Z)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5455002
4-[(4-ethoxyphenyl)sulfonylamino]-N-[(Z)-1-(4-imidazol-1-ylphenyl)ethylideneamino]benzamide
CID 6056611
2-[(Z)-1-(4-imidazol-1-ylphenyl)ethylideneamino]guanidine
CID 6061975
N-(4-imidazol-1-ylphenyl)acetamide
CID 16761727

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-(4-imidazol-1-ylphenyl)ethylideneamino]carbamate?
The IUPAC name of methyl N-[1-(4-imidazol-1-ylphenyl)ethylideneamino]carbamate (CID 1471816) is methyl N-[1-(4-imidazol-1-ylphenyl)ethylideneamino]carbamate.
What is the SMILES notation for methyl N-[1-(4-imidazol-1-ylphenyl)ethylideneamino]carbamate?
The canonical SMILES for methyl N-[1-(4-imidazol-1-ylphenyl)ethylideneamino]carbamate is COC(=O)NN=C(C)c1ccc(-n2ccnc2)cc1.
What is the InChIKey of methyl N-[1-(4-imidazol-1-ylphenyl)ethylideneamino]carbamate?
The InChIKey is PMMXKYYFESLKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-10(15-16-13(18)19-2)11-3-5-12(6-4-11)17-8-7-14-9-17/h3-9H,1-2H3,(H,16,18).
What are the key properties of methyl N-[1-(4-imidazol-1-ylphenyl)ethylideneamino]carbamate?
methyl N-[1-(4-imidazol-1-ylphenyl)ethylideneamino]carbamate has a molecular weight of 258.28 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-(4-imidazol-1-ylphenyl)ethylideneamino]carbamate is sourced from PubChem (CID 1471816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).