N-[4-[[3-(2-chlorophenyl)prop-2-enoylamino]carbamoyl]phenyl]acetamide

C18H16ClN3O3 — CID 4506938

IUPACN-[4-[[3-(2-chlorophenyl)prop-2-enoylamino]carbamoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(=O)NNC(=O)C=Cc2ccccc2Cl)cc1
InChIInChI=1S/C18H16ClN3O3/c1-12(23)20-15-9-6-14(7-10-15)18(25)22-21-17(24)11-8-13-4-2-3-5-16(13)19/h2-11H,1H3,(H,20,23)(H,21,24)(H,22,25)
InChIKeyHMVGCJUJGYIGGH-UHFFFAOYSA-N
MW357.80 g/mol
LogP2.77
Rot. Bonds4

About N-[4-[[3-(2-chlorophenyl)prop-2-enoylamino]carbamoyl]phenyl]acetamide

N-[4-[[3-(2-chlorophenyl)prop-2-enoylamino]carbamoyl]phenyl]acetamide (PubChem CID 4506938) has the molecular formula C18H16ClN3O3 and a molecular weight of 357.80 g/mol. Its IUPAC name is N-[4-[[3-(2-chlorophenyl)prop-2-enoylamino]carbamoyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[3-(2-chlorophenyl)prop-2-enoylamino]carbamoyl]phenyl]acetamide
PubChem CID4506938
Molecular FormulaC18H16ClN3O3
Molecular Weight357.80 g/mol
Exact Mass357.09
IUPAC NameN-[4-[[3-(2-chlorophenyl)prop-2-enoylamino]carbamoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(=O)NNC(=O)C=Cc2ccccc2Cl)cc1
InChIInChI=1S/C18H16ClN3O3/c1-12(23)20-15-9-6-14(7-10-15)18(25)22-21-17(24)11-8-13-4-2-3-5-16(13)19/h2-11H,1H3,(H,20,23)(H,21,24)(H,22,25)
InChIKeyHMVGCJUJGYIGGH-UHFFFAOYSA-N
XLogP2.77
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.80
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N'-[(E)-3-(2-chlorophenyl)prop-2-enoyl]benzohydrazide
CID 6133133
N-[4-[[3-(2-chlorophenyl)prop-2-enoylamino]carbamoyl]phenyl]-3-methylbutanamide
CID 4507600
N'-[3-(2-chlorophenyl)prop-2-enoyl]-4-nitrobenzohydrazide
CID 4628576
[2-[(E)-3-[2-(4-acetamidobenzoyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl] 2,4-dichlorobenzoate
CID 126038628
N-[(4-acetamidophenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
CID 4507849
N-[4-[[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]-3-methylbutanamide
CID 6134644
4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N,N-dimethylbenzamide
CID 8698699
N'-[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-4-fluorobenzohydrazide
CID 9340429
N-butan-2-yl-4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzamide
CID 17201182
N-[4-[[3-(2-chlorophenyl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 4510040
N'-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]benzohydrazide
CID 9414855
N-[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17235716

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(2-chlorophenyl)prop-2-enoylamino]carbamoyl]phenyl]acetamide?
The IUPAC name of N-[4-[[3-(2-chlorophenyl)prop-2-enoylamino]carbamoyl]phenyl]acetamide (CID 4506938) is N-[4-[[3-(2-chlorophenyl)prop-2-enoylamino]carbamoyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[3-(2-chlorophenyl)prop-2-enoylamino]carbamoyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[3-(2-chlorophenyl)prop-2-enoylamino]carbamoyl]phenyl]acetamide is CC(=O)Nc1ccc(C(=O)NNC(=O)C=Cc2ccccc2Cl)cc1.
What is the InChIKey of N-[4-[[3-(2-chlorophenyl)prop-2-enoylamino]carbamoyl]phenyl]acetamide?
The InChIKey is HMVGCJUJGYIGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O3/c1-12(23)20-15-9-6-14(7-10-15)18(25)22-21-17(24)11-8-13-4-2-3-5-16(13)19/h2-11H,1H3,(H,20,23)(H,21,24)(H,22,25).
What are the key properties of N-[4-[[3-(2-chlorophenyl)prop-2-enoylamino]carbamoyl]phenyl]acetamide?
N-[4-[[3-(2-chlorophenyl)prop-2-enoylamino]carbamoyl]phenyl]acetamide has a molecular weight of 357.80 g/mol, XLogP of 2.77, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-(2-chlorophenyl)prop-2-enoylamino]carbamoyl]phenyl]acetamide is sourced from PubChem (CID 4506938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).