4-[[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]benzamide

C13H15N3O2 — CID 43112981

IUPAC4-[[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]benzamide
SMILESC#CCNC(=O)C(C)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C13H15N3O2/c1-3-8-15-13(18)9(2)16-11-6-4-10(5-7-11)12(14)17/h1,4-7,9,16H,8H2,2H3,(H2,14,17)(H,15,18)
InChIKeySGYJAJCNQAVOFD-UHFFFAOYSA-N
MW245.28 g/mol
LogP0.34
Rot. Bonds5

About 4-[[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]benzamide

4-[[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]benzamide (PubChem CID 43112981) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 4-[[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]benzamide.

Molecular Properties

Compound Name4-[[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]benzamide
PubChem CID43112981
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name4-[[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]benzamide
SMILESC#CCNC(=O)C(C)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C13H15N3O2/c1-3-8-15-13(18)9(2)16-11-6-4-10(5-7-11)12(14)17/h1,4-7,9,16H,8H2,2H3,(H2,14,17)(H,15,18)
InChIKeySGYJAJCNQAVOFD-UHFFFAOYSA-N
XLogP0.34
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-anilino-N-prop-2-ynylpropanamide
CID 43112793
(2R)-2-(4-ethylanilino)-N-prop-2-ynylpropanamide
CID 28884943
4-[[1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]benzamide
CID 43112977
2-(4-phenylanilino)-N-prop-2-ynylpropanamide
CID 60720749
2-(naphthalen-2-ylamino)-N-prop-2-ynylpropanamide
CID 43420257
2-(4-fluoro-3-methylanilino)-N-prop-2-ynylpropanamide
CID 55118922
4-[[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]amino]benzamide
CID 43112980
4-[2-(4-phenylanilino)propanoylamino]benzamide
CID 78667343
2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-N-prop-2-ynylpropanamide
CID 47157501
2-[(6-methoxy-3-pyridinyl)amino]-N-prop-2-ynylpropanamide
CID 43114033
4-[[(2R)-2-(4-fluoroanilino)propanoyl]amino]benzamide
CID 32736130
N-prop-2-ynyl-2-[3-(trifluoromethyl)anilino]propanamide
CID 43112941

Frequently Asked Questions

What is the IUPAC name of 4-[[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]benzamide?
The IUPAC name of 4-[[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]benzamide (CID 43112981) is 4-[[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]benzamide.
What is the SMILES notation for 4-[[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]benzamide?
The canonical SMILES for 4-[[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]benzamide is C#CCNC(=O)C(C)Nc1ccc(C(N)=O)cc1.
What is the InChIKey of 4-[[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]benzamide?
The InChIKey is SGYJAJCNQAVOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-3-8-15-13(18)9(2)16-11-6-4-10(5-7-11)12(14)17/h1,4-7,9,16H,8H2,2H3,(H2,14,17)(H,15,18).
What are the key properties of 4-[[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]benzamide?
4-[[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]benzamide has a molecular weight of 245.28 g/mol, XLogP of 0.34, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]benzamide is sourced from PubChem (CID 43112981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).