3-(3-chloropropanoylamino)-N,N,4-trimethylbenzamide

C13H17ClN2O2 — CID 43698528

IUPAC3-(3-chloropropanoylamino)-N,N,4-trimethylbenzamide
SMILESCc1ccc(C(=O)N(C)C)cc1NC(=O)CCCl
InChIInChI=1S/C13H17ClN2O2/c1-9-4-5-10(13(18)16(2)3)8-11(9)15-12(17)6-7-14/h4-5,8H,6-7H2,1-3H3,(H,15,17)
InChIKeyDMXWLNJQRZIVNW-UHFFFAOYSA-N
MW268.74 g/mol
LogP2.26
Rot. Bonds4

About 3-(3-chloropropanoylamino)-N,N,4-trimethylbenzamide

3-(3-chloropropanoylamino)-N,N,4-trimethylbenzamide (PubChem CID 43698528) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is 3-(3-chloropropanoylamino)-N,N,4-trimethylbenzamide.

Molecular Properties

Compound Name3-(3-chloropropanoylamino)-N,N,4-trimethylbenzamide
PubChem CID43698528
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Name3-(3-chloropropanoylamino)-N,N,4-trimethylbenzamide
SMILESCc1ccc(C(=O)N(C)C)cc1NC(=O)CCCl
InChIInChI=1S/C13H17ClN2O2/c1-9-4-5-10(13(18)16(2)3)8-11(9)15-12(17)6-7-14/h4-5,8H,6-7H2,1-3H3,(H,15,17)
InChIKeyDMXWLNJQRZIVNW-UHFFFAOYSA-N
XLogP2.26
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N,4-trimethyl-3-(propanoylamino)benzamide
CID 60650905
N,N,4-trimethyl-3-[[2-(methylamino)acetyl]amino]benzamide;hydrochloride
CID 119719084
3-(5-chloropentanoylamino)-4-methylbenzoic acid
CID 43700873
3-[3-(2-aminophenyl)propanoylamino]-N,N,4-trimethylbenzamide;hydrochloride
CID 120608927
4-[3-(5-ethyl-2-methylanilino)-3-oxopropyl]-N,N-dimethylbenzamide
CID 110618310
3-[[(2S)-2-aminobutanoyl]amino]-N,N,4-trimethylbenzamide
CID 79024817
4-chloro-N,N-dimethyl-3-[[2-(methylamino)acetyl]amino]benzamide
CID 43697266
3-chloro-N-(2-methyl-5-nitrophenyl)propanamide
CID 4159134
5-[2-chloro-5-(dimethylcarbamoyl)anilino]-5-oxopentanoic acid
CID 60940816
N,N,4-trimethyl-3-[(2-pyrrolidin-2-ylacetyl)amino]benzamide;hydrochloride
CID 119719098
3-[(4-amino-2-methylbutanoyl)amino]-N,N,4-trimethylbenzamide
CID 80543366
N,N,4-trimethyl-3-(pentan-2-ylcarbamoylamino)benzamide
CID 47041438

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloropropanoylamino)-N,N,4-trimethylbenzamide?
The IUPAC name of 3-(3-chloropropanoylamino)-N,N,4-trimethylbenzamide (CID 43698528) is 3-(3-chloropropanoylamino)-N,N,4-trimethylbenzamide.
What is the SMILES notation for 3-(3-chloropropanoylamino)-N,N,4-trimethylbenzamide?
The canonical SMILES for 3-(3-chloropropanoylamino)-N,N,4-trimethylbenzamide is Cc1ccc(C(=O)N(C)C)cc1NC(=O)CCCl.
What is the InChIKey of 3-(3-chloropropanoylamino)-N,N,4-trimethylbenzamide?
The InChIKey is DMXWLNJQRZIVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c1-9-4-5-10(13(18)16(2)3)8-11(9)15-12(17)6-7-14/h4-5,8H,6-7H2,1-3H3,(H,15,17).
What are the key properties of 3-(3-chloropropanoylamino)-N,N,4-trimethylbenzamide?
3-(3-chloropropanoylamino)-N,N,4-trimethylbenzamide has a molecular weight of 268.74 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloropropanoylamino)-N,N,4-trimethylbenzamide is sourced from PubChem (CID 43698528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).