butyl N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]carbamate

C14H18N2O2 — CID 6894793

IUPACbutyl N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]carbamate
SMILESCCCCOC(=O)N/N=C/C=C/c1ccccc1
InChIInChI=1S/C14H18N2O2/c1-2-3-12-18-14(17)16-15-11-7-10-13-8-5-4-6-9-13/h4-11H,2-3,12H2,1H3,(H,16,17)/b10-7+,15-11+
InChIKeyFCGRHKAUONETBL-UNRYZTPYSA-N
MW246.31 g/mol
LogP3.21
Rot. Bonds6

About butyl N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]carbamate

butyl N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]carbamate (PubChem CID 6894793) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is butyl N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]carbamate.

Molecular Properties

Compound Namebutyl N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]carbamate
PubChem CID6894793
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Namebutyl N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]carbamate
SMILESCCCCOC(=O)N/N=C/C=C/c1ccccc1
InChIInChI=1S/C14H18N2O2/c1-2-3-12-18-14(17)16-15-11-7-10-13-8-5-4-6-9-13/h4-11H,2-3,12H2,1H3,(H,16,17)/b10-7+,15-11+
InChIKeyFCGRHKAUONETBL-UNRYZTPYSA-N
XLogP3.21
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]carbamate?
The IUPAC name of butyl N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]carbamate (CID 6894793) is butyl N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]carbamate.
What is the SMILES notation for butyl N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]carbamate?
The canonical SMILES for butyl N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]carbamate is CCCCOC(=O)N/N=C/C=C/c1ccccc1.
What is the InChIKey of butyl N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]carbamate?
The InChIKey is FCGRHKAUONETBL-UNRYZTPYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-2-3-12-18-14(17)16-15-11-7-10-13-8-5-4-6-9-13/h4-11H,2-3,12H2,1H3,(H,16,17)/b10-7+,15-11+.
What are the key properties of butyl N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]carbamate?
butyl N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]carbamate has a molecular weight of 246.31 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]carbamate is sourced from PubChem (CID 6894793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).