3-(carbamoylamino)-3-(4-chlorophenyl)-N-prop-2-enylpropanamide

C13H16ClN3O2 — CID 17407749

IUPAC3-(carbamoylamino)-3-(4-chlorophenyl)-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)CC(NC(N)=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H16ClN3O2/c1-2-7-16-12(18)8-11(17-13(15)19)9-3-5-10(14)6-4-9/h2-6,11H,1,7-8H2,(H,16,18)(H3,15,17,19)
InChIKeyQGOXIEHRGYJUII-UHFFFAOYSA-N
MW281.74 g/mol
LogP1.74
Rot. Bonds6

About 3-(carbamoylamino)-3-(4-chlorophenyl)-N-prop-2-enylpropanamide

3-(carbamoylamino)-3-(4-chlorophenyl)-N-prop-2-enylpropanamide (PubChem CID 17407749) has the molecular formula C13H16ClN3O2 and a molecular weight of 281.74 g/mol. Its IUPAC name is 3-(carbamoylamino)-3-(4-chlorophenyl)-N-prop-2-enylpropanamide.

Molecular Properties

Compound Name3-(carbamoylamino)-3-(4-chlorophenyl)-N-prop-2-enylpropanamide
PubChem CID17407749
Molecular FormulaC13H16ClN3O2
Molecular Weight281.74 g/mol
Exact Mass281.09
IUPAC Name3-(carbamoylamino)-3-(4-chlorophenyl)-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)CC(NC(N)=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H16ClN3O2/c1-2-7-16-12(18)8-11(17-13(15)19)9-3-5-10(14)6-4-9/h2-6,11H,1,7-8H2,(H,16,18)(H3,15,17,19)
InChIKeyQGOXIEHRGYJUII-UHFFFAOYSA-N
XLogP1.74
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(carbamoylamino)-3-(4-chlorophenyl)-N-propylpropanamide
CID 42971295
(3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoic acid
CID 2424184
(3S)-3-(carbamoylamino)-3-(4-chlorophenyl)-N-(3-phenylpropyl)propanamide
CID 2604070
methyl 4-[[[(3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoyl]amino]methyl]benzoate
CID 51968939
3-(carbamoylamino)-3-(4-chlorophenyl)-N-(3,5-dimethylphenyl)propanamide
CID 4792198
(4-chlorophenyl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608684
propyl 3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 43020953
2-(4-chlorophenoxy)ethyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8606683
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 2124112
(3R)-3-(carbamoylamino)-3-(4-chlorophenyl)-N-(1-methylpyrazol-4-yl)propanamide
CID 32603960
benzyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608690
[2-(tert-butylamino)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8607324

Frequently Asked Questions

What is the IUPAC name of 3-(carbamoylamino)-3-(4-chlorophenyl)-N-prop-2-enylpropanamide?
The IUPAC name of 3-(carbamoylamino)-3-(4-chlorophenyl)-N-prop-2-enylpropanamide (CID 17407749) is 3-(carbamoylamino)-3-(4-chlorophenyl)-N-prop-2-enylpropanamide.
What is the SMILES notation for 3-(carbamoylamino)-3-(4-chlorophenyl)-N-prop-2-enylpropanamide?
The canonical SMILES for 3-(carbamoylamino)-3-(4-chlorophenyl)-N-prop-2-enylpropanamide is C=CCNC(=O)CC(NC(N)=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-(carbamoylamino)-3-(4-chlorophenyl)-N-prop-2-enylpropanamide?
The InChIKey is QGOXIEHRGYJUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2/c1-2-7-16-12(18)8-11(17-13(15)19)9-3-5-10(14)6-4-9/h2-6,11H,1,7-8H2,(H,16,18)(H3,15,17,19).
What are the key properties of 3-(carbamoylamino)-3-(4-chlorophenyl)-N-prop-2-enylpropanamide?
3-(carbamoylamino)-3-(4-chlorophenyl)-N-prop-2-enylpropanamide has a molecular weight of 281.74 g/mol, XLogP of 1.74, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carbamoylamino)-3-(4-chlorophenyl)-N-prop-2-enylpropanamide is sourced from PubChem (CID 17407749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).