3-(but-2-enoylamino)-4-chloro-N,N-dimethylbenzamide

C13H15ClN2O2 — CID 112727335

IUPAC3-(but-2-enoylamino)-4-chloro-N,N-dimethylbenzamide
SMILESCC=CC(=O)Nc1cc(C(=O)N(C)C)ccc1Cl
InChIInChI=1S/C13H15ClN2O2/c1-4-5-12(17)15-11-8-9(6-7-10(11)14)13(18)16(2)3/h4-8H,1-3H3,(H,15,17)
InChIKeyYHRXWFIGKLGMCO-UHFFFAOYSA-N
MW266.73 g/mol
LogP2.56
Rot. Bonds3

About 3-(but-2-enoylamino)-4-chloro-N,N-dimethylbenzamide

3-(but-2-enoylamino)-4-chloro-N,N-dimethylbenzamide (PubChem CID 112727335) has the molecular formula C13H15ClN2O2 and a molecular weight of 266.73 g/mol. Its IUPAC name is 3-(but-2-enoylamino)-4-chloro-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-(but-2-enoylamino)-4-chloro-N,N-dimethylbenzamide
PubChem CID112727335
Molecular FormulaC13H15ClN2O2
Molecular Weight266.73 g/mol
Exact Mass266.08
IUPAC Name3-(but-2-enoylamino)-4-chloro-N,N-dimethylbenzamide
SMILESCC=CC(=O)Nc1cc(C(=O)N(C)C)ccc1Cl
InChIInChI=1S/C13H15ClN2O2/c1-4-5-12(17)15-11-8-9(6-7-10(11)14)13(18)16(2)3/h4-8H,1-3H3,(H,15,17)
InChIKeyYHRXWFIGKLGMCO-UHFFFAOYSA-N
XLogP2.56
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.73
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[2-chloro-5-(dimethylcarbamoyl)anilino]-4-oxobut-2-enoic acid
CID 60940815
N-(5-bromo-2-chlorophenyl)but-2-enamide
CID 76977308
4-chloro-N,N-dimethyl-3-[[2-(methylamino)acetyl]amino]benzamide
CID 43697266
3-[(2-amino-2-methylpropanoyl)amino]-4-chloro-N,N-dimethylbenzamide
CID 61265397
4-chloro-3-[[(2E,4E)-hexa-2,4-dienoyl]amino]benzoic acid
CID 24707804
5-[2-chloro-5-(dimethylcarbamoyl)anilino]-5-oxopentanoic acid
CID 60940816
3-[(4-acetamidobenzoyl)amino]-4-chloro-N,N-dimethylbenzamide
CID 38957858
N-[2-chloro-5-(dimethylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 27678340
3-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-chloro-N,N-dimethylbenzamide
CID 79011608
N-[2-chloro-5-(dimethylcarbamoyl)phenyl]-3,4-difluorobenzamide
CID 38956363
3-[(2-bromo-3-methylbutanoyl)amino]-4-chloro-N,N-dimethylbenzamide
CID 43696142
4-(but-2-enoylamino)-3-chlorobenzoic acid
CID 77034162

Frequently Asked Questions

What is the IUPAC name of 3-(but-2-enoylamino)-4-chloro-N,N-dimethylbenzamide?
The IUPAC name of 3-(but-2-enoylamino)-4-chloro-N,N-dimethylbenzamide (CID 112727335) is 3-(but-2-enoylamino)-4-chloro-N,N-dimethylbenzamide.
What is the SMILES notation for 3-(but-2-enoylamino)-4-chloro-N,N-dimethylbenzamide?
The canonical SMILES for 3-(but-2-enoylamino)-4-chloro-N,N-dimethylbenzamide is CC=CC(=O)Nc1cc(C(=O)N(C)C)ccc1Cl.
What is the InChIKey of 3-(but-2-enoylamino)-4-chloro-N,N-dimethylbenzamide?
The InChIKey is YHRXWFIGKLGMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2/c1-4-5-12(17)15-11-8-9(6-7-10(11)14)13(18)16(2)3/h4-8H,1-3H3,(H,15,17).
What are the key properties of 3-(but-2-enoylamino)-4-chloro-N,N-dimethylbenzamide?
3-(but-2-enoylamino)-4-chloro-N,N-dimethylbenzamide has a molecular weight of 266.73 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(but-2-enoylamino)-4-chloro-N,N-dimethylbenzamide is sourced from PubChem (CID 112727335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).