butyl N-[(E)-1,3-diphenylbut-2-enyl]carbamate

C21H25NO2 — CID 134939715

IUPACbutyl N-[(E)-1,3-diphenylbut-2-enyl]carbamate
SMILESCCCCOC(=O)NC(/C=C(\C)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H25NO2/c1-3-4-15-24-21(23)22-20(19-13-9-6-10-14-19)16-17(2)18-11-7-5-8-12-18/h5-14,16,20H,3-4,15H2,1-2H3,(H,22,23)/b17-16+
InChIKeyVJUWIGIENUEJTN-WUKNDPDISA-N
MW323.44 g/mol
LogP5.36
Rot. Bonds7

About butyl N-[(E)-1,3-diphenylbut-2-enyl]carbamate

butyl N-[(E)-1,3-diphenylbut-2-enyl]carbamate (PubChem CID 134939715) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is butyl N-[(E)-1,3-diphenylbut-2-enyl]carbamate.

Molecular Properties

Compound Namebutyl N-[(E)-1,3-diphenylbut-2-enyl]carbamate
PubChem CID134939715
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Namebutyl N-[(E)-1,3-diphenylbut-2-enyl]carbamate
SMILESCCCCOC(=O)NC(/C=C(\C)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H25NO2/c1-3-4-15-24-21(23)22-20(19-13-9-6-10-14-19)16-17(2)18-11-7-5-8-12-18/h5-14,16,20H,3-4,15H2,1-2H3,(H,22,23)/b17-16+
InChIKeyVJUWIGIENUEJTN-WUKNDPDISA-N
XLogP5.36
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.44
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butyl N-(1-phenylethyl)carbamate
CID 571821
dibenzyl 2-(butoxycarbonylamino)-3-phenylpentanedioate
CID 69143266
butyl (2R)-2-acetamido-2-phenylacetate
CID 11096964
4-[(1R)-1-(butoxycarbonylamino)ethyl]benzoic acid
CID 91012324
4-[1-(butoxycarbonylamino)ethyl]benzoic acid
CID 151330603
butyl N-[1-(4-hydroxyphenyl)ethyl]carbamate
CID 22382006
ethyl 5-(butoxycarbonylamino)-3-oxo-5-phenylpentanoate
CID 69129442
(111C)butyl benzoate
CID 11994383
butyl N-anilinocarbamate
CID 57279128
butyl (2S)-2-benzamidopropanoate
CID 14654754
(E)-1,3-diphenyl-N-(1-phenylpropa-1,2-dienyl)but-2-en-1-amine
CID 90130383
butyl 2-benzamidopropanoate
CID 14654753

Frequently Asked Questions

What is the IUPAC name of butyl N-[(E)-1,3-diphenylbut-2-enyl]carbamate?
The IUPAC name of butyl N-[(E)-1,3-diphenylbut-2-enyl]carbamate (CID 134939715) is butyl N-[(E)-1,3-diphenylbut-2-enyl]carbamate.
What is the SMILES notation for butyl N-[(E)-1,3-diphenylbut-2-enyl]carbamate?
The canonical SMILES for butyl N-[(E)-1,3-diphenylbut-2-enyl]carbamate is CCCCOC(=O)NC(/C=C(\C)c1ccccc1)c1ccccc1.
What is the InChIKey of butyl N-[(E)-1,3-diphenylbut-2-enyl]carbamate?
The InChIKey is VJUWIGIENUEJTN-WUKNDPDISA-N. The full InChI is InChI=1S/C21H25NO2/c1-3-4-15-24-21(23)22-20(19-13-9-6-10-14-19)16-17(2)18-11-7-5-8-12-18/h5-14,16,20H,3-4,15H2,1-2H3,(H,22,23)/b17-16+.
What are the key properties of butyl N-[(E)-1,3-diphenylbut-2-enyl]carbamate?
butyl N-[(E)-1,3-diphenylbut-2-enyl]carbamate has a molecular weight of 323.44 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[(E)-1,3-diphenylbut-2-enyl]carbamate is sourced from PubChem (CID 134939715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).