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

C19H20N2O3 — CID 170494143

IUPACbenzyl N-[4-(3-carbamoylphenyl)but-3-enyl]carbamate
SMILESNC(=O)c1cccc(C=CCCNC(=O)OCc2ccccc2)c1
InChIInChI=1S/C19H20N2O3/c20-18(22)17-11-6-10-15(13-17)7-4-5-12-21-19(23)24-14-16-8-2-1-3-9-16/h1-4,6-11,13H,5,12,14H2,(H2,20,22)(H,21,23)
InChIKeyFQKRNROYWLEUAA-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.12
Rot. Bonds7

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

benzyl N-[4-(3-carbamoylphenyl)but-3-enyl]carbamate (PubChem CID 170494143) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is benzyl N-[4-(3-carbamoylphenyl)but-3-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(3-carbamoylphenyl)but-3-enyl]carbamate
PubChem CID170494143
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Namebenzyl N-[4-(3-carbamoylphenyl)but-3-enyl]carbamate
SMILESNC(=O)c1cccc(C=CCCNC(=O)OCc2ccccc2)c1
InChIInChI=1S/C19H20N2O3/c20-18(22)17-11-6-10-15(13-17)7-4-5-12-21-19(23)24-14-16-8-2-1-3-9-16/h1-4,6-11,13H,5,12,14H2,(H2,20,22)(H,21,23)
InChIKeyFQKRNROYWLEUAA-UHFFFAOYSA-N
XLogP3.12
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170493876
benzyl N-[4-[3-(2,2,2-trifluoroacetyl)phenyl]but-3-enyl]carbamate
CID 170494884
benzyl N-[4-[3-(carbamothioylamino)phenyl]but-3-enyl]carbamate
CID 170494383
benzyl N-[4-(3-trimethylsilylphenyl)but-3-enyl]carbamate
CID 170494266
benzyl N-[4-(3-isocyanatophenyl)but-3-enyl]carbamate
CID 170494142
benzyl N-[4-(3,5-dichlorophenyl)but-3-enyl]carbamate
CID 170493593
benzyl N-[4-(2H-benzotriazol-5-yl)but-3-enyl]carbamate
CID 170494202
benzyl N-[4-(3-chloro-4-hydroxyphenyl)but-3-enyl]carbamate
CID 170493614
2-hydroxy-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170494375
3,5-dihydroxy-4-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170494550
benzyl N-[4-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]but-3-enyl]carbamate
CID 170494966
benzyl N-[4-(3-piperazin-1-ylphenyl)but-3-enyl]carbamate
CID 170494832

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(3-carbamoylphenyl)but-3-enyl]carbamate?
The IUPAC name of benzyl N-[4-(3-carbamoylphenyl)but-3-enyl]carbamate (CID 170494143) is benzyl N-[4-(3-carbamoylphenyl)but-3-enyl]carbamate.
What is the SMILES notation for benzyl N-[4-(3-carbamoylphenyl)but-3-enyl]carbamate?
The canonical SMILES for benzyl N-[4-(3-carbamoylphenyl)but-3-enyl]carbamate is NC(=O)c1cccc(C=CCCNC(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl N-[4-(3-carbamoylphenyl)but-3-enyl]carbamate?
The InChIKey is FQKRNROYWLEUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3/c20-18(22)17-11-6-10-15(13-17)7-4-5-12-21-19(23)24-14-16-8-2-1-3-9-16/h1-4,6-11,13H,5,12,14H2,(H2,20,22)(H,21,23).
What are the key properties of benzyl N-[4-(3-carbamoylphenyl)but-3-enyl]carbamate?
benzyl N-[4-(3-carbamoylphenyl)but-3-enyl]carbamate has a molecular weight of 324.38 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(3-carbamoylphenyl)but-3-enyl]carbamate is sourced from PubChem (CID 170494143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).