[3-(prop-2-enylcarbamoylamino)phenyl] N-(cyanomethyl)-N-(3-methylphenyl)carbamate

C20H20N4O3 — CID 54390288

IUPAC[3-(prop-2-enylcarbamoylamino)phenyl] N-(cyanomethyl)-N-(3-methylphenyl)carbamate
SMILESC=CCNC(=O)Nc1cccc(OC(=O)N(CC#N)c2cccc(C)c2)c1
InChIInChI=1S/C20H20N4O3/c1-3-11-22-19(25)23-16-7-5-9-18(14-16)27-20(26)24(12-10-21)17-8-4-6-15(2)13-17/h3-9,13-14H,1,11-12H2,2H3,(H2,22,23,25)
InChIKeyVGDQKASBKMAMAZ-UHFFFAOYSA-N
MW364.41 g/mol
LogP3.83
Rot. Bonds6

About [3-(prop-2-enylcarbamoylamino)phenyl] N-(cyanomethyl)-N-(3-methylphenyl)carbamate

[3-(prop-2-enylcarbamoylamino)phenyl] N-(cyanomethyl)-N-(3-methylphenyl)carbamate (PubChem CID 54390288) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is [3-(prop-2-enylcarbamoylamino)phenyl] N-(cyanomethyl)-N-(3-methylphenyl)carbamate.

Molecular Properties

Compound Name[3-(prop-2-enylcarbamoylamino)phenyl] N-(cyanomethyl)-N-(3-methylphenyl)carbamate
PubChem CID54390288
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name[3-(prop-2-enylcarbamoylamino)phenyl] N-(cyanomethyl)-N-(3-methylphenyl)carbamate
SMILESC=CCNC(=O)Nc1cccc(OC(=O)N(CC#N)c2cccc(C)c2)c1
InChIInChI=1S/C20H20N4O3/c1-3-11-22-19(25)23-16-7-5-9-18(14-16)27-20(26)24(12-10-21)17-8-4-6-15(2)13-17/h3-9,13-14H,1,11-12H2,2H3,(H2,22,23,25)
InChIKeyVGDQKASBKMAMAZ-UHFFFAOYSA-N
XLogP3.83
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-(prop-2-enylcarbamoylamino)phenyl] N-(cyanomethyl)-N-(3-methylphenyl)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

[3-(methoxycarbonylamino)phenyl] N-(2-cyanoethyl)-N-(3-methylphenyl)carbamate
CID 22756963
1-(3-methylphenyl)-3-[4-(prop-2-enylcarbamoylamino)phenyl]urea
CID 36517218
O-[3-(methylcarbamoylamino)phenyl] N-(cyanomethyl)-N-(4-methylphenyl)carbamothioate
CID 54053966
[3-(ethoxycarbonylamino)phenyl] N-(cyanomethyl)-N-(2,6-dimethylphenyl)carbamate
CID 22756995
[3-(ethanethioylamino)phenyl] N-(2-ethoxyethyl)-N-(3-methylphenyl)carbamate
CID 154324215
1-[3-(cyanomethoxy)phenyl]-3-(3-methylphenyl)urea
CID 43369603
N'-(3-methylphenyl)-N-prop-2-enyloxamide
CID 2290778
1-ethyl-3-(3-methoxyphenyl)-1-(3-methylphenyl)urea
CID 108869177
1-N'-ethyl-1-N'-(3-methylphenyl)-1-N-prop-2-enylcyclopropane-1,1-dicarboxamide
CID 108970969
[3-[[2-chloroprop-2-enyl(methyl)carbamothioyl]amino]phenyl] N-prop-2-enylcarbamate
CID 54259686
(3-methylphenyl) N-(2-cyanoethyl)-N-methylcarbamate
CID 116819905
ethyl 4-[N-(cyanomethyl)-3-methylanilino]-4-oxobutanoate
CID 19439354

Frequently Asked Questions

What is the IUPAC name of [3-(prop-2-enylcarbamoylamino)phenyl] N-(cyanomethyl)-N-(3-methylphenyl)carbamate?
The IUPAC name of [3-(prop-2-enylcarbamoylamino)phenyl] N-(cyanomethyl)-N-(3-methylphenyl)carbamate (CID 54390288) is [3-(prop-2-enylcarbamoylamino)phenyl] N-(cyanomethyl)-N-(3-methylphenyl)carbamate.
What is the SMILES notation for [3-(prop-2-enylcarbamoylamino)phenyl] N-(cyanomethyl)-N-(3-methylphenyl)carbamate?
The canonical SMILES for [3-(prop-2-enylcarbamoylamino)phenyl] N-(cyanomethyl)-N-(3-methylphenyl)carbamate is C=CCNC(=O)Nc1cccc(OC(=O)N(CC#N)c2cccc(C)c2)c1.
What is the InChIKey of [3-(prop-2-enylcarbamoylamino)phenyl] N-(cyanomethyl)-N-(3-methylphenyl)carbamate?
The InChIKey is VGDQKASBKMAMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-3-11-22-19(25)23-16-7-5-9-18(14-16)27-20(26)24(12-10-21)17-8-4-6-15(2)13-17/h3-9,13-14H,1,11-12H2,2H3,(H2,22,23,25).
What are the key properties of [3-(prop-2-enylcarbamoylamino)phenyl] N-(cyanomethyl)-N-(3-methylphenyl)carbamate?
[3-(prop-2-enylcarbamoylamino)phenyl] N-(cyanomethyl)-N-(3-methylphenyl)carbamate has a molecular weight of 364.41 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(prop-2-enylcarbamoylamino)phenyl] N-(cyanomethyl)-N-(3-methylphenyl)carbamate is sourced from PubChem (CID 54390288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).