[(E)-1-phenylbut-2-enyl] N,N-di(propan-2-yl)carbamate

C17H25NO2 — CID 102052023

IUPAC[(E)-1-phenylbut-2-enyl] N,N-di(propan-2-yl)carbamate
SMILESC/C=C/C(OC(=O)N(C(C)C)C(C)C)c1ccccc1
InChIInChI=1S/C17H25NO2/c1-6-10-16(15-11-8-7-9-12-15)20-17(19)18(13(2)3)14(4)5/h6-14,16H,1-5H3/b10-6+
InChIKeyMDONRBWJCQXOAQ-UXBLZVDNSA-N
MW275.39 g/mol
LogP4.56
Rot. Bonds5

About [(E)-1-phenylbut-2-enyl] N,N-di(propan-2-yl)carbamate

[(E)-1-phenylbut-2-enyl] N,N-di(propan-2-yl)carbamate (PubChem CID 102052023) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is [(E)-1-phenylbut-2-enyl] N,N-di(propan-2-yl)carbamate.

Molecular Properties

Compound Name[(E)-1-phenylbut-2-enyl] N,N-di(propan-2-yl)carbamate
PubChem CID102052023
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name[(E)-1-phenylbut-2-enyl] N,N-di(propan-2-yl)carbamate
SMILESC/C=C/C(OC(=O)N(C(C)C)C(C)C)c1ccccc1
InChIInChI=1S/C17H25NO2/c1-6-10-16(15-11-8-7-9-12-15)20-17(19)18(13(2)3)14(4)5/h6-14,16H,1-5H3/b10-6+
InChIKeyMDONRBWJCQXOAQ-UXBLZVDNSA-N
XLogP4.56
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[cyclopropyl(phenyl)methyl] N,N-di(propan-2-yl)carbamate
CID 154718412
[(Z)-1-phenylbut-2-enyl] 2-methoxyacetate
CID 15261942
[(E,2S)-4-phenylbut-3-en-2-yl] N,N-di(propan-2-yl)carbamate
CID 15110199
[(Z)-1-trimethylsilylbut-2-enyl] N,N-di(propan-2-yl)carbamate
CID 13329873
[(2S)-2-[di(propan-2-yl)carbamoyloxy]-2-phenylethyl] N,N-di(propan-2-yl)carbamate
CID 102588636
[(E,1S)-1-methoxybut-2-enyl]benzene
CID 129385395
[2-[hydroxy(phenyl)methyl]phenyl] N,N-di(propan-2-yl)carbamate
CID 15423381
methyl (Z,2R)-4-[di(propan-2-yl)carbamoyloxy]-2-phenylbut-3-enoate
CID 100924638
[(E,3S)-5,5-dimethyl-4-oxo-1-phenylhex-1-en-3-yl] N,N-di(propan-2-yl)carbamate
CID 10736314
(2R)-2-phenyl-N,N-di(propan-2-yl)propanamide
CID 15064517
[(Z)-pent-3-en-2-yl]benzene
CID 12697650
benzyl N-[(E,2R)-2-hydroxypent-3-enyl]-N-propan-2-ylcarbamate
CID 10869586

Frequently Asked Questions

What is the IUPAC name of [(E)-1-phenylbut-2-enyl] N,N-di(propan-2-yl)carbamate?
The IUPAC name of [(E)-1-phenylbut-2-enyl] N,N-di(propan-2-yl)carbamate (CID 102052023) is [(E)-1-phenylbut-2-enyl] N,N-di(propan-2-yl)carbamate.
What is the SMILES notation for [(E)-1-phenylbut-2-enyl] N,N-di(propan-2-yl)carbamate?
The canonical SMILES for [(E)-1-phenylbut-2-enyl] N,N-di(propan-2-yl)carbamate is C/C=C/C(OC(=O)N(C(C)C)C(C)C)c1ccccc1.
What is the InChIKey of [(E)-1-phenylbut-2-enyl] N,N-di(propan-2-yl)carbamate?
The InChIKey is MDONRBWJCQXOAQ-UXBLZVDNSA-N. The full InChI is InChI=1S/C17H25NO2/c1-6-10-16(15-11-8-7-9-12-15)20-17(19)18(13(2)3)14(4)5/h6-14,16H,1-5H3/b10-6+.
What are the key properties of [(E)-1-phenylbut-2-enyl] N,N-di(propan-2-yl)carbamate?
[(E)-1-phenylbut-2-enyl] N,N-di(propan-2-yl)carbamate has a molecular weight of 275.39 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-phenylbut-2-enyl] N,N-di(propan-2-yl)carbamate is sourced from PubChem (CID 102052023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).