4-(4-aminobutanoylamino)-2-(3-aminoprop-1-ynyl)-N-methylbenzamide

C15H20N4O2 — CID 172548923

IUPAC4-(4-aminobutanoylamino)-2-(3-aminoprop-1-ynyl)-N-methylbenzamide
SMILESCNC(=O)c1ccc(NC(=O)CCCN)cc1C#CCN
InChIInChI=1S/C15H20N4O2/c1-18-15(21)13-7-6-12(10-11(13)4-2-8-16)19-14(20)5-3-9-17/h6-7,10H,3,5,8-9,16-17H2,1H3,(H,18,21)(H,19,20)
InChIKeyPGYCPHNMSOQECO-UHFFFAOYSA-N
MW288.35 g/mol
LogP0.03
Rot. Bonds5

About 4-(4-aminobutanoylamino)-2-(3-aminoprop-1-ynyl)-N-methylbenzamide

4-(4-aminobutanoylamino)-2-(3-aminoprop-1-ynyl)-N-methylbenzamide (PubChem CID 172548923) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is 4-(4-aminobutanoylamino)-2-(3-aminoprop-1-ynyl)-N-methylbenzamide.

Molecular Properties

Compound Name4-(4-aminobutanoylamino)-2-(3-aminoprop-1-ynyl)-N-methylbenzamide
PubChem CID172548923
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Name4-(4-aminobutanoylamino)-2-(3-aminoprop-1-ynyl)-N-methylbenzamide
SMILESCNC(=O)c1ccc(NC(=O)CCCN)cc1C#CCN
InChIInChI=1S/C15H20N4O2/c1-18-15(21)13-7-6-12(10-11(13)4-2-8-16)19-14(20)5-3-9-17/h6-7,10H,3,5,8-9,16-17H2,1H3,(H,18,21)(H,19,20)
InChIKeyPGYCPHNMSOQECO-UHFFFAOYSA-N
XLogP0.03
TPSA110.24 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 50.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(4-aminobutanoylamino)-2-(3-aminoprop-1-ynyl)benzoate
CID 168938776
4-amino-N-[3-(3-aminoprop-1-ynyl)-4-methoxyphenyl]butanamide
CID 172549087
4-(4-aminobutanoylamino)-2-chloro-N-methylbenzamide
CID 119299938
2,2-dimethylpropanoyloxymethyl 4-(4-aminobutanoylamino)-2-(3-aminoprop-1-ynyl)benzoate
CID 172548832
N-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]pentanamide
CID 104780807
N-[3-(3-aminoprop-1-ynyl)-4-chlorophenyl]heptanamide
CID 114753355
2-(3-aminoprop-1-ynyl)-N-methylbenzamide
CID 60820705
4-amino-N-[4-(methylcarbamoylamino)phenyl]butanamide
CID 43710929
N-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-2-phenylacetamide
CID 104780831
N-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-2-methoxyacetamide
CID 113452395
4-(4-aminobutanoylamino)-N,N,2-trimethylbenzamide
CID 119332645
4-amino-N-(4-fluoro-3-methylphenyl)butanamide;hydrochloride
CID 119280533

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminobutanoylamino)-2-(3-aminoprop-1-ynyl)-N-methylbenzamide?
The IUPAC name of 4-(4-aminobutanoylamino)-2-(3-aminoprop-1-ynyl)-N-methylbenzamide (CID 172548923) is 4-(4-aminobutanoylamino)-2-(3-aminoprop-1-ynyl)-N-methylbenzamide.
What is the SMILES notation for 4-(4-aminobutanoylamino)-2-(3-aminoprop-1-ynyl)-N-methylbenzamide?
The canonical SMILES for 4-(4-aminobutanoylamino)-2-(3-aminoprop-1-ynyl)-N-methylbenzamide is CNC(=O)c1ccc(NC(=O)CCCN)cc1C#CCN.
What is the InChIKey of 4-(4-aminobutanoylamino)-2-(3-aminoprop-1-ynyl)-N-methylbenzamide?
The InChIKey is PGYCPHNMSOQECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-18-15(21)13-7-6-12(10-11(13)4-2-8-16)19-14(20)5-3-9-17/h6-7,10H,3,5,8-9,16-17H2,1H3,(H,18,21)(H,19,20).
What are the key properties of 4-(4-aminobutanoylamino)-2-(3-aminoprop-1-ynyl)-N-methylbenzamide?
4-(4-aminobutanoylamino)-2-(3-aminoprop-1-ynyl)-N-methylbenzamide has a molecular weight of 288.35 g/mol, XLogP of 0.03, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminobutanoylamino)-2-(3-aminoprop-1-ynyl)-N-methylbenzamide is sourced from PubChem (CID 172548923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).