benzyl N-(3-diazo-2-oxopropyl)-N-[(E)-3-phenylprop-2-enyl]carbamate

C20H19N3O3 — CID 135759412

IUPACbenzyl N-(3-diazo-2-oxopropyl)-N-[(E)-3-phenylprop-2-enyl]carbamate
SMILES[N-]=[N+]=CC(=O)CN(C/C=C/c1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C20H19N3O3/c21-22-14-19(24)15-23(13-7-12-17-8-3-1-4-9-17)20(25)26-16-18-10-5-2-6-11-18/h1-12,14H,13,15-16H2/b12-7+
InChIKeyAGUBGBBFRKFMAE-KPKJPENVSA-N
MW349.39 g/mol
LogP3.21
Rot. Bonds8

About benzyl N-(3-diazo-2-oxopropyl)-N-[(E)-3-phenylprop-2-enyl]carbamate

benzyl N-(3-diazo-2-oxopropyl)-N-[(E)-3-phenylprop-2-enyl]carbamate (PubChem CID 135759412) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is benzyl N-(3-diazo-2-oxopropyl)-N-[(E)-3-phenylprop-2-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-(3-diazo-2-oxopropyl)-N-[(E)-3-phenylprop-2-enyl]carbamate
PubChem CID135759412
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Namebenzyl N-(3-diazo-2-oxopropyl)-N-[(E)-3-phenylprop-2-enyl]carbamate
SMILES[N-]=[N+]=CC(=O)CN(C/C=C/c1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C20H19N3O3/c21-22-14-19(24)15-23(13-7-12-17-8-3-1-4-9-17)20(25)26-16-18-10-5-2-6-11-18/h1-12,14H,13,15-16H2/b12-7+
InChIKeyAGUBGBBFRKFMAE-KPKJPENVSA-N
XLogP3.21
TPSA83.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[phenylmethoxycarbonyl-[(E)-3-phenylprop-2-enyl]amino]acetate
CID 11645787
(E)-1-diazo-7-phenylhept-6-en-2-one
CID 101130154
benzyl 3-diazo-2-oxopropanoate
CID 75236887
benzyl N-(5-diazo-4-oxopentyl)carbamate
CID 85177613
benzyl N-(6-diazo-5-oxohexyl)carbamate
CID 85248531
N,N-bis[(E)-3-phenylprop-2-enyl]benzamide
CID 139601549
benzyl N,N-bis(2-hydroxyethyl)carbamate
CID 23498447
ethyl 2-[methyl(3-phenylprop-2-enyl)amino]acetate
CID 76932222
2-[2,2-diaminoethyl(3-phenylprop-2-enyl)amino]acetic acid
CID 141076521
(2R)-2-amino-N-ethyl-3-phenyl-N-[(E)-3-phenylprop-2-enyl]propanamide
CID 50984163
benzyl N,N-dimethylcarbamate
CID 12963450
3-[but-3-enyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 101472083

Frequently Asked Questions

What is the IUPAC name of benzyl N-(3-diazo-2-oxopropyl)-N-[(E)-3-phenylprop-2-enyl]carbamate?
The IUPAC name of benzyl N-(3-diazo-2-oxopropyl)-N-[(E)-3-phenylprop-2-enyl]carbamate (CID 135759412) is benzyl N-(3-diazo-2-oxopropyl)-N-[(E)-3-phenylprop-2-enyl]carbamate.
What is the SMILES notation for benzyl N-(3-diazo-2-oxopropyl)-N-[(E)-3-phenylprop-2-enyl]carbamate?
The canonical SMILES for benzyl N-(3-diazo-2-oxopropyl)-N-[(E)-3-phenylprop-2-enyl]carbamate is [N-]=[N+]=CC(=O)CN(C/C=C/c1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-(3-diazo-2-oxopropyl)-N-[(E)-3-phenylprop-2-enyl]carbamate?
The InChIKey is AGUBGBBFRKFMAE-KPKJPENVSA-N. The full InChI is InChI=1S/C20H19N3O3/c21-22-14-19(24)15-23(13-7-12-17-8-3-1-4-9-17)20(25)26-16-18-10-5-2-6-11-18/h1-12,14H,13,15-16H2/b12-7+.
What are the key properties of benzyl N-(3-diazo-2-oxopropyl)-N-[(E)-3-phenylprop-2-enyl]carbamate?
benzyl N-(3-diazo-2-oxopropyl)-N-[(E)-3-phenylprop-2-enyl]carbamate has a molecular weight of 349.39 g/mol, XLogP of 3.21, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(3-diazo-2-oxopropyl)-N-[(E)-3-phenylprop-2-enyl]carbamate is sourced from PubChem (CID 135759412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).