benzyl N-[4-[2-(2-oxopropyl)phenyl]but-3-enyl]carbamate

C21H23NO3 — CID 170494360

IUPACbenzyl N-[4-[2-(2-oxopropyl)phenyl]but-3-enyl]carbamate
SMILESCC(=O)Cc1ccccc1C=CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C21H23NO3/c1-17(23)15-20-13-6-5-11-19(20)12-7-8-14-22-21(24)25-16-18-9-3-2-4-10-18/h2-7,9-13H,8,14-16H2,1H3,(H,22,24)
InChIKeyJOOIGQNGXSWVDV-UHFFFAOYSA-N
MW337.42 g/mol
LogP4.15
Rot. Bonds8

About benzyl N-[4-[2-(2-oxopropyl)phenyl]but-3-enyl]carbamate

benzyl N-[4-[2-(2-oxopropyl)phenyl]but-3-enyl]carbamate (PubChem CID 170494360) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is benzyl N-[4-[2-(2-oxopropyl)phenyl]but-3-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[2-(2-oxopropyl)phenyl]but-3-enyl]carbamate
PubChem CID170494360
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Namebenzyl N-[4-[2-(2-oxopropyl)phenyl]but-3-enyl]carbamate
SMILESCC(=O)Cc1ccccc1C=CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C21H23NO3/c1-17(23)15-20-13-6-5-11-19(20)12-7-8-14-22-21(24)25-16-18-9-3-2-4-10-18/h2-7,9-13H,8,14-16H2,1H3,(H,22,24)
InChIKeyJOOIGQNGXSWVDV-UHFFFAOYSA-N
XLogP4.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[4-[2-(aminomethyl)phenyl]but-3-enyl]carbamate
CID 170493744
benzyl N-[4-[2-(3-hydroxypropyl)phenyl]but-3-enyl]carbamate
CID 170494351
benzyl N-[4-(2-amino-3-methylphenyl)but-3-enyl]carbamate
CID 170493750
2-[5-chloro-2-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]acetic acid
CID 170494560
benzyl N-[4-(2-propan-2-yloxyphenyl)but-3-enyl]carbamate
CID 170494348
2-[[2-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoyl]amino]acetic acid
CID 170495183
benzyl N-[4-(2-fluorosulfonylphenyl)but-3-enyl]carbamate
CID 170494331
4,5-difluoro-2-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170494597
benzyl N-[4-(5-aminonaphthalen-1-yl)but-3-enyl]carbamate
CID 170494790
benzyl N-[3-(2-ethylphenyl)prop-2-enyl]carbamate
CID 169471140
benzyl N-(4-quinolin-8-ylbut-3-enyl)carbamate
CID 170494232
benzyl N-[4-(2,4-dihydroxyphenyl)but-3-enyl]carbamate
CID 170493606

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[2-(2-oxopropyl)phenyl]but-3-enyl]carbamate?
The IUPAC name of benzyl N-[4-[2-(2-oxopropyl)phenyl]but-3-enyl]carbamate (CID 170494360) is benzyl N-[4-[2-(2-oxopropyl)phenyl]but-3-enyl]carbamate.
What is the SMILES notation for benzyl N-[4-[2-(2-oxopropyl)phenyl]but-3-enyl]carbamate?
The canonical SMILES for benzyl N-[4-[2-(2-oxopropyl)phenyl]but-3-enyl]carbamate is CC(=O)Cc1ccccc1C=CCCNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-[2-(2-oxopropyl)phenyl]but-3-enyl]carbamate?
The InChIKey is JOOIGQNGXSWVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-17(23)15-20-13-6-5-11-19(20)12-7-8-14-22-21(24)25-16-18-9-3-2-4-10-18/h2-7,9-13H,8,14-16H2,1H3,(H,22,24).
What are the key properties of benzyl N-[4-[2-(2-oxopropyl)phenyl]but-3-enyl]carbamate?
benzyl N-[4-[2-(2-oxopropyl)phenyl]but-3-enyl]carbamate has a molecular weight of 337.42 g/mol, XLogP of 4.15, 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-(2-oxopropyl)phenyl]but-3-enyl]carbamate is sourced from PubChem (CID 170494360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).