3-(but-2-enoylamino)-N-ethyl-4-methylbenzamide

C14H18N2O2 — CID 112729428

IUPAC3-(but-2-enoylamino)-N-ethyl-4-methylbenzamide
SMILESCC=CC(=O)Nc1cc(C(=O)NCC)ccc1C
InChIInChI=1S/C14H18N2O2/c1-4-6-13(17)16-12-9-11(8-7-10(12)3)14(18)15-5-2/h4,6-9H,5H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyWTWCQMVUSSTICG-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.26
Rot. Bonds4

About 3-(but-2-enoylamino)-N-ethyl-4-methylbenzamide

3-(but-2-enoylamino)-N-ethyl-4-methylbenzamide (PubChem CID 112729428) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-(but-2-enoylamino)-N-ethyl-4-methylbenzamide.

Molecular Properties

Compound Name3-(but-2-enoylamino)-N-ethyl-4-methylbenzamide
PubChem CID112729428
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name3-(but-2-enoylamino)-N-ethyl-4-methylbenzamide
SMILESCC=CC(=O)Nc1cc(C(=O)NCC)ccc1C
InChIInChI=1S/C14H18N2O2/c1-4-6-13(17)16-12-9-11(8-7-10(12)3)14(18)15-5-2/h4,6-9H,5H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyWTWCQMVUSSTICG-UHFFFAOYSA-N
XLogP2.26
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-acetamido-N-ethyl-4-methylbenzamide
CID 47211029
N-ethyl-4-methyl-3-(pentan-3-ylamino)benzamide
CID 43734934
N-ethyl-4-methyl-3-(1,2,2-tricyanoethenylamino)benzamide
CID 168606703
3-(7-aminoheptanoylamino)-N-ethyl-4-methylbenzamide
CID 119714202
3-[[(2R)-2-aminopropanoyl]amino]-N-ethyl-4-methylbenzamide;hydrochloride
CID 119284386
3-[3-(3-ethoxy-4-propoxyphenyl)prop-2-enoylamino]-N-ethyl-4-methylbenzamide
CID 55782534
N-ethyl-3-[(2-hydroxy-2-phenylacetyl)amino]-4-methylbenzamide
CID 110895294
3-[(3-acetamidobenzoyl)amino]-N-ethyl-4-methylbenzamide
CID 131938377
3-[[2-(cyclopropylmethylamino)acetyl]amino]-N-ethyl-4-methylbenzamide
CID 60867288
2-[[5-(ethylcarbamoyl)-2-methylphenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 60941507
2-amino-N-[5-(ethylcarbamoyl)-2-methylphenyl]butanediamide
CID 60849802
3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N-ethyl-4-methylbenzamide
CID 61178101

Frequently Asked Questions

What is the IUPAC name of 3-(but-2-enoylamino)-N-ethyl-4-methylbenzamide?
The IUPAC name of 3-(but-2-enoylamino)-N-ethyl-4-methylbenzamide (CID 112729428) is 3-(but-2-enoylamino)-N-ethyl-4-methylbenzamide.
What is the SMILES notation for 3-(but-2-enoylamino)-N-ethyl-4-methylbenzamide?
The canonical SMILES for 3-(but-2-enoylamino)-N-ethyl-4-methylbenzamide is CC=CC(=O)Nc1cc(C(=O)NCC)ccc1C.
What is the InChIKey of 3-(but-2-enoylamino)-N-ethyl-4-methylbenzamide?
The InChIKey is WTWCQMVUSSTICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-4-6-13(17)16-12-9-11(8-7-10(12)3)14(18)15-5-2/h4,6-9H,5H2,1-3H3,(H,15,18)(H,16,17).
What are the key properties of 3-(but-2-enoylamino)-N-ethyl-4-methylbenzamide?
3-(but-2-enoylamino)-N-ethyl-4-methylbenzamide has a molecular weight of 246.31 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(but-2-enoylamino)-N-ethyl-4-methylbenzamide is sourced from PubChem (CID 112729428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).