5-chloro-2-[3-(prop-2-enoylamino)propanoylamino]benzamide

C13H14ClN3O3 — CID 166413380

IUPAC5-chloro-2-[3-(prop-2-enoylamino)propanoylamino]benzamide
SMILESC=CC(=O)NCCC(=O)Nc1ccc(Cl)cc1C(N)=O
InChIInChI=1S/C13H14ClN3O3/c1-2-11(18)16-6-5-12(19)17-10-4-3-8(14)7-9(10)13(15)20/h2-4,7H,1,5-6H2,(H2,15,20)(H,16,18)(H,17,19)
InChIKeyYWLOPYHDZLNGHX-UHFFFAOYSA-N
MW295.73 g/mol
LogP1.07
Rot. Bonds6

About 5-chloro-2-[3-(prop-2-enoylamino)propanoylamino]benzamide

5-chloro-2-[3-(prop-2-enoylamino)propanoylamino]benzamide (PubChem CID 166413380) has the molecular formula C13H14ClN3O3 and a molecular weight of 295.73 g/mol. Its IUPAC name is 5-chloro-2-[3-(prop-2-enoylamino)propanoylamino]benzamide.

Molecular Properties

Compound Name5-chloro-2-[3-(prop-2-enoylamino)propanoylamino]benzamide
PubChem CID166413380
Molecular FormulaC13H14ClN3O3
Molecular Weight295.73 g/mol
Exact Mass295.07
IUPAC Name5-chloro-2-[3-(prop-2-enoylamino)propanoylamino]benzamide
SMILESC=CC(=O)NCCC(=O)Nc1ccc(Cl)cc1C(N)=O
InChIInChI=1S/C13H14ClN3O3/c1-2-11(18)16-6-5-12(19)17-10-4-3-8(14)7-9(10)13(15)20/h2-4,7H,1,5-6H2,(H2,15,20)(H,16,18)(H,17,19)
InChIKeyYWLOPYHDZLNGHX-UHFFFAOYSA-N
XLogP1.07
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-[3-(4-methylphenyl)propanoylamino]benzamide
CID 75417297
2-(4-aminobutanoylamino)-5-chloro-N-ethylbenzamide
CID 119315753
3-(2-carbamoyl-4-chloroanilino)propanoic acid
CID 62492779
5-chloro-2-[[2-(2,4-dichlorophenoxy)acetyl]amino]benzamide
CID 122187999
2-amino-N-(2-carbamoyl-4-chlorophenyl)-5-chlorobenzamide
CID 172722121
2-(3-aminopropanoylamino)-5-chloro-N-methylbenzamide
CID 119284267
N-(2,4-dichlorophenyl)pent-4-enamide
CID 121218276
5-(carbamoylamino)-N-(4-chloro-2-methylphenyl)pentanamide
CID 47114643
2-[(2-aminoacetyl)amino]-5-chlorobenzoic acid
CID 61158198
4-chloro-N-[3-[4-chloro-2-(pyrrolidine-1-carbonyl)anilino]-3-oxopropyl]benzamide
CID 55727373
N-(3-amino-3-oxopropyl)-5-chloro-2-hydrazinylbenzamide
CID 62242503
N-(4-chloro-2-fluorophenyl)pent-4-enamide
CID 155976880

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[3-(prop-2-enoylamino)propanoylamino]benzamide?
The IUPAC name of 5-chloro-2-[3-(prop-2-enoylamino)propanoylamino]benzamide (CID 166413380) is 5-chloro-2-[3-(prop-2-enoylamino)propanoylamino]benzamide.
What is the SMILES notation for 5-chloro-2-[3-(prop-2-enoylamino)propanoylamino]benzamide?
The canonical SMILES for 5-chloro-2-[3-(prop-2-enoylamino)propanoylamino]benzamide is C=CC(=O)NCCC(=O)Nc1ccc(Cl)cc1C(N)=O.
What is the InChIKey of 5-chloro-2-[3-(prop-2-enoylamino)propanoylamino]benzamide?
The InChIKey is YWLOPYHDZLNGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O3/c1-2-11(18)16-6-5-12(19)17-10-4-3-8(14)7-9(10)13(15)20/h2-4,7H,1,5-6H2,(H2,15,20)(H,16,18)(H,17,19).
What are the key properties of 5-chloro-2-[3-(prop-2-enoylamino)propanoylamino]benzamide?
5-chloro-2-[3-(prop-2-enoylamino)propanoylamino]benzamide has a molecular weight of 295.73 g/mol, XLogP of 1.07, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[3-(prop-2-enoylamino)propanoylamino]benzamide is sourced from PubChem (CID 166413380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).