benzyl N-[4-(2-propan-2-yloxyphenyl)but-3-enyl]carbamate

C21H25NO3 — CID 170494348

IUPACbenzyl N-[4-(2-propan-2-yloxyphenyl)but-3-enyl]carbamate
SMILESCC(C)Oc1ccccc1C=CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C21H25NO3/c1-17(2)25-20-14-7-6-12-19(20)13-8-9-15-22-21(23)24-16-18-10-4-3-5-11-18/h3-8,10-14,17H,9,15-16H2,1-2H3,(H,22,23)
InChIKeyCMOZJZKVPPZSQW-UHFFFAOYSA-N
MW339.44 g/mol
LogP4.80
Rot. Bonds8

About benzyl N-[4-(2-propan-2-yloxyphenyl)but-3-enyl]carbamate

benzyl N-[4-(2-propan-2-yloxyphenyl)but-3-enyl]carbamate (PubChem CID 170494348) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is benzyl N-[4-(2-propan-2-yloxyphenyl)but-3-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(2-propan-2-yloxyphenyl)but-3-enyl]carbamate
PubChem CID170494348
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Namebenzyl N-[4-(2-propan-2-yloxyphenyl)but-3-enyl]carbamate
SMILESCC(C)Oc1ccccc1C=CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C21H25NO3/c1-17(2)25-20-14-7-6-12-19(20)13-8-9-15-22-21(23)24-16-18-10-4-3-5-11-18/h3-8,10-14,17H,9,15-16H2,1-2H3,(H,22,23)
InChIKeyCMOZJZKVPPZSQW-UHFFFAOYSA-N
XLogP4.80
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzyl N-[4-(2-propan-2-yloxyphenyl)but-3-enyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[4-[2-(2-oxopropyl)phenyl]but-3-enyl]carbamate
CID 170494360
benzyl N-[4-[2-(aminomethyl)phenyl]but-3-enyl]carbamate
CID 170493744
benzyl N-[4-(2-amino-3-methylphenyl)but-3-enyl]carbamate
CID 170493750
2-[[2-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoyl]amino]acetic acid
CID 170495183
benzyl N-[4-(2-fluorosulfonylphenyl)but-3-enyl]carbamate
CID 170494331
benzyl N-[4-(5-aminonaphthalen-1-yl)but-3-enyl]carbamate
CID 170494790
benzyl N-[4-(2,4-dihydroxyphenyl)but-3-enyl]carbamate
CID 170493606
benzyl N-[4-[2-(3-hydroxypropyl)phenyl]but-3-enyl]carbamate
CID 170494351
benzyl N-[3-(2-methoxyphenyl)prop-2-enyl]carbamate
CID 169471209
benzyl N-[4-(2-methyl-3-nitrophenyl)but-3-enyl]carbamate
CID 170494497
benzyl N-[4-(2,5-difluoro-4-formylphenyl)but-3-enyl]carbamate
CID 170494367
benzyl N-[4-[2-(aminomethyl)-5-fluorophenyl]but-3-enyl]carbamate
CID 170494025

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(2-propan-2-yloxyphenyl)but-3-enyl]carbamate?
The IUPAC name of benzyl N-[4-(2-propan-2-yloxyphenyl)but-3-enyl]carbamate (CID 170494348) is benzyl N-[4-(2-propan-2-yloxyphenyl)but-3-enyl]carbamate.
What is the SMILES notation for benzyl N-[4-(2-propan-2-yloxyphenyl)but-3-enyl]carbamate?
The canonical SMILES for benzyl N-[4-(2-propan-2-yloxyphenyl)but-3-enyl]carbamate is CC(C)Oc1ccccc1C=CCCNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-(2-propan-2-yloxyphenyl)but-3-enyl]carbamate?
The InChIKey is CMOZJZKVPPZSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-17(2)25-20-14-7-6-12-19(20)13-8-9-15-22-21(23)24-16-18-10-4-3-5-11-18/h3-8,10-14,17H,9,15-16H2,1-2H3,(H,22,23).
What are the key properties of benzyl N-[4-(2-propan-2-yloxyphenyl)but-3-enyl]carbamate?
benzyl N-[4-(2-propan-2-yloxyphenyl)but-3-enyl]carbamate has a molecular weight of 339.44 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(2-propan-2-yloxyphenyl)but-3-enyl]carbamate is sourced from PubChem (CID 170494348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).