2-(3-methylbut-2-enoylamino)benzamide

C12H14N2O2 — CID 731812

IUPAC2-(3-methylbut-2-enoylamino)benzamide
SMILESCC(C)=CC(=O)Nc1ccccc1C(N)=O
InChIInChI=1S/C12H14N2O2/c1-8(2)7-11(15)14-10-6-4-3-5-9(10)12(13)16/h3-7H,1-2H3,(H2,13,16)(H,14,15)
InChIKeyQUBSGMHVLICNLQ-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.69
Rot. Bonds3

About 2-(3-methylbut-2-enoylamino)benzamide

2-(3-methylbut-2-enoylamino)benzamide (PubChem CID 731812) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 2-(3-methylbut-2-enoylamino)benzamide.

Molecular Properties

Compound Name2-(3-methylbut-2-enoylamino)benzamide
PubChem CID731812
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name2-(3-methylbut-2-enoylamino)benzamide
SMILESCC(C)=CC(=O)Nc1ccccc1C(N)=O
InChIInChI=1S/C12H14N2O2/c1-8(2)7-11(15)14-10-6-4-3-5-9(10)12(13)16/h3-7H,1-2H3,(H2,13,16)(H,14,15)
InChIKeyQUBSGMHVLICNLQ-UHFFFAOYSA-N
XLogP1.69
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.69
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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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbut-2-enoylamino)benzamide?
The IUPAC name of 2-(3-methylbut-2-enoylamino)benzamide (CID 731812) is 2-(3-methylbut-2-enoylamino)benzamide.
What is the SMILES notation for 2-(3-methylbut-2-enoylamino)benzamide?
The canonical SMILES for 2-(3-methylbut-2-enoylamino)benzamide is CC(C)=CC(=O)Nc1ccccc1C(N)=O.
What is the InChIKey of 2-(3-methylbut-2-enoylamino)benzamide?
The InChIKey is QUBSGMHVLICNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-8(2)7-11(15)14-10-6-4-3-5-9(10)12(13)16/h3-7H,1-2H3,(H2,13,16)(H,14,15).
What are the key properties of 2-(3-methylbut-2-enoylamino)benzamide?
2-(3-methylbut-2-enoylamino)benzamide has a molecular weight of 218.26 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbut-2-enoylamino)benzamide is sourced from PubChem (CID 731812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).