benzyl N-[1-(4-methoxyphenyl)but-3-enyl]carbamate

C19H21NO3 — CID 11392783

IUPACbenzyl N-[1-(4-methoxyphenyl)but-3-enyl]carbamate
SMILESC=CCC(NC(=O)OCc1ccccc1)c1ccc(OC)cc1
InChIInChI=1S/C19H21NO3/c1-3-7-18(16-10-12-17(22-2)13-11-16)20-19(21)23-14-15-8-5-4-6-9-15/h3-6,8-13,18H,1,7,14H2,2H3,(H,20,21)
InChIKeyWHNZCSWYYCEEGU-UHFFFAOYSA-N
MW311.38 g/mol
LogP4.24
Rot. Bonds7

About benzyl N-[1-(4-methoxyphenyl)but-3-enyl]carbamate

benzyl N-[1-(4-methoxyphenyl)but-3-enyl]carbamate (PubChem CID 11392783) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is benzyl N-[1-(4-methoxyphenyl)but-3-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-(4-methoxyphenyl)but-3-enyl]carbamate
PubChem CID11392783
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Namebenzyl N-[1-(4-methoxyphenyl)but-3-enyl]carbamate
SMILESC=CCC(NC(=O)OCc1ccccc1)c1ccc(OC)cc1
InChIInChI=1S/C19H21NO3/c1-3-7-18(16-10-12-17(22-2)13-11-16)20-19(21)23-14-15-8-5-4-6-9-15/h3-6,8-13,18H,1,7,14H2,2H3,(H,20,21)
InChIKeyWHNZCSWYYCEEGU-UHFFFAOYSA-N
XLogP4.24
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]carbamate
CID 102386370
benzyl N-[(1S)-1-(3-hydroxyphenyl)but-3-enyl]carbamate
CID 175272837
benzyl N-pent-4-en-2-ylcarbamate
CID 50916610
benzyl N-[1-(3-chlorophenyl)but-3-enyl]carbamate
CID 11438457
benzyl N-[(2S)-2,3-dihydroxy-1-(4-methoxyphenyl)propyl]carbamate
CID 126575938
benzyl N-[(1R)-2-amino-1-phenylethyl]carbamate
CID 11011061
benzyl N-[(1S)-2-amino-1-phenylethyl]carbamate
CID 44607655
benzyl N-[(1S)-1-[3-(4-amino-3-methyl-4-oxobut-1-en-2-yl)phenyl]but-3-enyl]carbamate
CID 175075739
methyl (3R)-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 11833969
benzyl N-(6-methyl-5-oxohept-1-en-4-yl)carbamate
CID 10956741
benzyl N-[(2R)-1-oxo-1-phenylpent-4-en-2-yl]carbamate
CID 86614018
benzyl N-(1-phenylbutyl)carbamate
CID 101400436

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(4-methoxyphenyl)but-3-enyl]carbamate?
The IUPAC name of benzyl N-[1-(4-methoxyphenyl)but-3-enyl]carbamate (CID 11392783) is benzyl N-[1-(4-methoxyphenyl)but-3-enyl]carbamate.
What is the SMILES notation for benzyl N-[1-(4-methoxyphenyl)but-3-enyl]carbamate?
The canonical SMILES for benzyl N-[1-(4-methoxyphenyl)but-3-enyl]carbamate is C=CCC(NC(=O)OCc1ccccc1)c1ccc(OC)cc1.
What is the InChIKey of benzyl N-[1-(4-methoxyphenyl)but-3-enyl]carbamate?
The InChIKey is WHNZCSWYYCEEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-3-7-18(16-10-12-17(22-2)13-11-16)20-19(21)23-14-15-8-5-4-6-9-15/h3-6,8-13,18H,1,7,14H2,2H3,(H,20,21).
What are the key properties of benzyl N-[1-(4-methoxyphenyl)but-3-enyl]carbamate?
benzyl N-[1-(4-methoxyphenyl)but-3-enyl]carbamate has a molecular weight of 311.38 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-(4-methoxyphenyl)but-3-enyl]carbamate is sourced from PubChem (CID 11392783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).