methyl 4-(4-aminobutanoylamino)-2-(3-aminoprop-1-ynyl)benzoate

C15H19N3O3 — CID 168938776

IUPACmethyl 4-(4-aminobutanoylamino)-2-(3-aminoprop-1-ynyl)benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCCN)cc1C#CCN
InChIInChI=1S/C15H19N3O3/c1-21-15(20)13-7-6-12(10-11(13)4-2-8-16)18-14(19)5-3-9-17/h6-7,10H,3,5,8-9,16-17H2,1H3,(H,18,19)
InChIKeyWLJDAGUYCGKGRW-UHFFFAOYSA-N
MW289.34 g/mol
LogP0.46
Rot. Bonds5

About methyl 4-(4-aminobutanoylamino)-2-(3-aminoprop-1-ynyl)benzoate

methyl 4-(4-aminobutanoylamino)-2-(3-aminoprop-1-ynyl)benzoate (PubChem CID 168938776) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is methyl 4-(4-aminobutanoylamino)-2-(3-aminoprop-1-ynyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(4-aminobutanoylamino)-2-(3-aminoprop-1-ynyl)benzoate
PubChem CID168938776
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC Namemethyl 4-(4-aminobutanoylamino)-2-(3-aminoprop-1-ynyl)benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCCN)cc1C#CCN
InChIInChI=1S/C15H19N3O3/c1-21-15(20)13-7-6-12(10-11(13)4-2-8-16)18-14(19)5-3-9-17/h6-7,10H,3,5,8-9,16-17H2,1H3,(H,18,19)
InChIKeyWLJDAGUYCGKGRW-UHFFFAOYSA-N
XLogP0.46
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-aminobutanoylamino)-2-(3-aminoprop-1-ynyl)-N-methylbenzamide
CID 172548923
2,2-dimethylpropanoyloxymethyl 4-(4-aminobutanoylamino)-2-(3-aminoprop-1-ynyl)benzoate
CID 172548832
4-amino-N-[3-(3-aminoprop-1-ynyl)-4-methoxyphenyl]butanamide
CID 172549087
methyl 4-(3-aminopropanoylamino)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate
CID 168938743
N-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]pentanamide
CID 104780807
methyl 2-(3-aminoprop-1-ynyl)-4-(piperidine-4-carbonylamino)benzoate
CID 168938767
methyl 4-(3-aminopropanoyloxy)-2-(3-aminoprop-1-ynyl)benzoate
CID 172548927
N-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-2-methoxyacetamide
CID 113452395
N-[3-(3-aminoprop-1-ynyl)-4-chlorophenyl]heptanamide
CID 114753355
N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-methoxy-3-methylbutanamide
CID 103021982
methyl 5-amino-2-(3-aminoprop-1-ynyl)benzoate
CID 168938445
4-amino-N-(3-ethyl-4-methoxyphenyl)butanamide
CID 98784022

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-aminobutanoylamino)-2-(3-aminoprop-1-ynyl)benzoate?
The IUPAC name of methyl 4-(4-aminobutanoylamino)-2-(3-aminoprop-1-ynyl)benzoate (CID 168938776) is methyl 4-(4-aminobutanoylamino)-2-(3-aminoprop-1-ynyl)benzoate.
What is the SMILES notation for methyl 4-(4-aminobutanoylamino)-2-(3-aminoprop-1-ynyl)benzoate?
The canonical SMILES for methyl 4-(4-aminobutanoylamino)-2-(3-aminoprop-1-ynyl)benzoate is COC(=O)c1ccc(NC(=O)CCCN)cc1C#CCN.
What is the InChIKey of methyl 4-(4-aminobutanoylamino)-2-(3-aminoprop-1-ynyl)benzoate?
The InChIKey is WLJDAGUYCGKGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-21-15(20)13-7-6-12(10-11(13)4-2-8-16)18-14(19)5-3-9-17/h6-7,10H,3,5,8-9,16-17H2,1H3,(H,18,19).
What are the key properties of methyl 4-(4-aminobutanoylamino)-2-(3-aminoprop-1-ynyl)benzoate?
methyl 4-(4-aminobutanoylamino)-2-(3-aminoprop-1-ynyl)benzoate has a molecular weight of 289.34 g/mol, XLogP of 0.46, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-aminobutanoylamino)-2-(3-aminoprop-1-ynyl)benzoate is sourced from PubChem (CID 168938776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).