methyl N-[[(E)-4-phenylbut-3-en-2-ylidene]amino]carbamate

C12H14N2O2 — CID 7072066

IUPACmethyl N-[[(E)-4-phenylbut-3-en-2-ylidene]amino]carbamate
SMILESCOC(=O)NN=C(C)/C=C/c1ccccc1
InChIInChI=1S/C12H14N2O2/c1-10(13-14-12(15)16-2)8-9-11-6-4-3-5-7-11/h3-9H,1-2H3,(H,14,15)/b9-8+,13-10?
InChIKeyKRXJGXIYKHYTOD-SABKRDHFSA-N
MW218.26 g/mol
LogP2.43
Rot. Bonds3

About methyl N-[[(E)-4-phenylbut-3-en-2-ylidene]amino]carbamate

methyl N-[[(E)-4-phenylbut-3-en-2-ylidene]amino]carbamate (PubChem CID 7072066) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is methyl N-[[(E)-4-phenylbut-3-en-2-ylidene]amino]carbamate.

Molecular Properties

Compound Namemethyl N-[[(E)-4-phenylbut-3-en-2-ylidene]amino]carbamate
PubChem CID7072066
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Namemethyl N-[[(E)-4-phenylbut-3-en-2-ylidene]amino]carbamate
SMILESCOC(=O)NN=C(C)/C=C/c1ccccc1
InChIInChI=1S/C12H14N2O2/c1-10(13-14-12(15)16-2)8-9-11-6-4-3-5-7-11/h3-9H,1-2H3,(H,14,15)/b9-8+,13-10?
InChIKeyKRXJGXIYKHYTOD-SABKRDHFSA-N
XLogP2.43
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-4-phenylbut-3-en-2-ylidene]amino]benzamide
CID 724511
4-methoxy-N-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide
CID 7348333
N,N'-bis[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]octanediamide
CID 6321551
1,3-bis[(E)-4-phenylbut-3-en-2-ylideneamino]thiourea
CID 5466074
2,2-diphenyl-N-[[(E)-4-phenylbut-3-en-2-ylidene]amino]acetamide
CID 129431826
4-bromo-N-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide
CID 6948702
4-bromo-N-(4-phenylbut-3-en-2-ylideneamino)benzamide
CID 834129
1-methyl-3-(4-phenylbut-3-en-2-ylideneamino)thiourea
CID 4989240
N-(4-phenylbut-3-en-2-ylideneamino)thiophene-2-carboxamide
CID 711620
2,2,3,3,4,4,4-heptafluoro-N-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]butanamide
CID 7124439
N-methyl-4-phenylbut-3-en-2-imine
CID 15325561
2-(2,6-dimethylphenoxy)-N-(4-phenylbut-3-en-2-ylideneamino)acetamide
CID 4599230

Frequently Asked Questions

What is the IUPAC name of methyl N-[[(E)-4-phenylbut-3-en-2-ylidene]amino]carbamate?
The IUPAC name of methyl N-[[(E)-4-phenylbut-3-en-2-ylidene]amino]carbamate (CID 7072066) is methyl N-[[(E)-4-phenylbut-3-en-2-ylidene]amino]carbamate.
What is the SMILES notation for methyl N-[[(E)-4-phenylbut-3-en-2-ylidene]amino]carbamate?
The canonical SMILES for methyl N-[[(E)-4-phenylbut-3-en-2-ylidene]amino]carbamate is COC(=O)NN=C(C)/C=C/c1ccccc1.
What is the InChIKey of methyl N-[[(E)-4-phenylbut-3-en-2-ylidene]amino]carbamate?
The InChIKey is KRXJGXIYKHYTOD-SABKRDHFSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-10(13-14-12(15)16-2)8-9-11-6-4-3-5-7-11/h3-9H,1-2H3,(H,14,15)/b9-8+,13-10?.
What are the key properties of methyl N-[[(E)-4-phenylbut-3-en-2-ylidene]amino]carbamate?
methyl N-[[(E)-4-phenylbut-3-en-2-ylidene]amino]carbamate has a molecular weight of 218.26 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[(E)-4-phenylbut-3-en-2-ylidene]amino]carbamate is sourced from PubChem (CID 7072066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).