4-(but-2-ynylamino)-3-methoxy-N-methylbenzamide

C13H16N2O2 — CID 165372858

IUPAC4-(but-2-ynylamino)-3-methoxy-N-methylbenzamide
SMILESCC#CCNc1ccc(C(=O)NC)cc1OC
InChIInChI=1S/C13H16N2O2/c1-4-5-8-15-11-7-6-10(13(16)14-2)9-12(11)17-3/h6-7,9,15H,8H2,1-3H3,(H,14,16)
InChIKeyGUTAVAQKLFIVKT-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.49
Rot. Bonds4

About 4-(but-2-ynylamino)-3-methoxy-N-methylbenzamide

4-(but-2-ynylamino)-3-methoxy-N-methylbenzamide (PubChem CID 165372858) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 4-(but-2-ynylamino)-3-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name4-(but-2-ynylamino)-3-methoxy-N-methylbenzamide
PubChem CID165372858
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name4-(but-2-ynylamino)-3-methoxy-N-methylbenzamide
SMILESCC#CCNc1ccc(C(=O)NC)cc1OC
InChIInChI=1S/C13H16N2O2/c1-4-5-8-15-11-7-6-10(13(16)14-2)9-12(11)17-3/h6-7,9,15H,8H2,1-3H3,(H,14,16)
InChIKeyGUTAVAQKLFIVKT-UHFFFAOYSA-N
XLogP1.49
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(butylamino)-3-methoxy-N-methylbenzamide
CID 178010173
4-[3-(4-bromo-1-benzothiophen-2-yl)prop-2-ynylamino]-3-methoxy-N-methylbenzamide
CID 175555472
4-[3-(8-bromo-3-ethoxyimidazo[1,2-a]pyridin-2-yl)prop-2-ynylamino]-3-methoxy-N-methylbenzamide
CID 171531880
3-methoxy-N-methyl-4-propylbenzamide
CID 155440057
4-[3-[8-bromo-3-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide
CID 171531471
4-(ethylamino)-3-(2-hydroxyethoxy)-N-methylbenzamide
CID 135296117
4-[3-[8-bromo-3-(difluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide
CID 171531351
[2-methoxy-4-(methylcarbamoyl)phenyl] thiohypoiodite
CID 122522384
3-[(2-cyanoacetyl)amino]-4-methoxy-N-methylbenzamide
CID 168521072
4-methoxy-N-methyl-3-phenylmethoxybenzamide
CID 138553454
4-[[cycloheptyl(methyl)carbamoyl]amino]-3-methoxy-N-methylbenzamide
CID 138037588
4-[3-[4-[[1-iodo-4-methyl-4-(methylamino)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide
CID 170250328

Frequently Asked Questions

What is the IUPAC name of 4-(but-2-ynylamino)-3-methoxy-N-methylbenzamide?
The IUPAC name of 4-(but-2-ynylamino)-3-methoxy-N-methylbenzamide (CID 165372858) is 4-(but-2-ynylamino)-3-methoxy-N-methylbenzamide.
What is the SMILES notation for 4-(but-2-ynylamino)-3-methoxy-N-methylbenzamide?
The canonical SMILES for 4-(but-2-ynylamino)-3-methoxy-N-methylbenzamide is CC#CCNc1ccc(C(=O)NC)cc1OC.
What is the InChIKey of 4-(but-2-ynylamino)-3-methoxy-N-methylbenzamide?
The InChIKey is GUTAVAQKLFIVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-4-5-8-15-11-7-6-10(13(16)14-2)9-12(11)17-3/h6-7,9,15H,8H2,1-3H3,(H,14,16).
What are the key properties of 4-(but-2-ynylamino)-3-methoxy-N-methylbenzamide?
4-(but-2-ynylamino)-3-methoxy-N-methylbenzamide has a molecular weight of 232.28 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(but-2-ynylamino)-3-methoxy-N-methylbenzamide is sourced from PubChem (CID 165372858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).