methyl 3-[3-(pentylamino)propanoylamino]benzoate

C16H24N2O3 — CID 109032285

IUPACmethyl 3-[3-(pentylamino)propanoylamino]benzoate
SMILESCCCCCNCCC(=O)Nc1cccc(C(=O)OC)c1
InChIInChI=1S/C16H24N2O3/c1-3-4-5-10-17-11-9-15(19)18-14-8-6-7-13(12-14)16(20)21-2/h6-8,12,17H,3-5,9-11H2,1-2H3,(H,18,19)
InChIKeyKIOQMGARUKAMBN-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.58
Rot. Bonds9

About methyl 3-[3-(pentylamino)propanoylamino]benzoate

methyl 3-[3-(pentylamino)propanoylamino]benzoate (PubChem CID 109032285) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is methyl 3-[3-(pentylamino)propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-(pentylamino)propanoylamino]benzoate
PubChem CID109032285
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Namemethyl 3-[3-(pentylamino)propanoylamino]benzoate
SMILESCCCCCNCCC(=O)Nc1cccc(C(=O)OC)c1
InChIInChI=1S/C16H24N2O3/c1-3-4-5-10-17-11-9-15(19)18-14-8-6-7-13(12-14)16(20)21-2/h6-8,12,17H,3-5,9-11H2,1-2H3,(H,18,19)
InChIKeyKIOQMGARUKAMBN-UHFFFAOYSA-N
XLogP2.58
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-acetylphenyl)-3-(pentylamino)propanamide
CID 109032280
methyl 3-(decanoylamino)benzoate
CID 142485980
methyl 3-[3-[3-(dimethylamino)propylamino]propanoylamino]benzoate
CID 109017143
N-(3-bromophenyl)-3-(butylamino)propanamide
CID 109012514
methyl 3-[3-(furan-2-ylmethylamino)propanoylamino]benzoate
CID 109018697
methyl 3-[[2,2-dimethyl-3-oxo-3-(pentylamino)propanoyl]amino]benzoate
CID 108966429
methyl 3-[[2-(pentylamino)pyrimidine-5-carbonyl]amino]benzoate
CID 109263813
methyl 3-[(2-hydroxyacetyl)amino]benzoate
CID 82113146
methyl 3-(4-benzamidobutanoylamino)benzoate
CID 39769177
methyl 3-(butylcarbamothioylamino)benzoate
CID 17265371
3-(hexanoylamino)-N-(2-methoxyethyl)benzamide
CID 17219031
methyl 3-[(3-anilino-3-oxopropanoyl)amino]benzoate
CID 108952857

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(pentylamino)propanoylamino]benzoate?
The IUPAC name of methyl 3-[3-(pentylamino)propanoylamino]benzoate (CID 109032285) is methyl 3-[3-(pentylamino)propanoylamino]benzoate.
What is the SMILES notation for methyl 3-[3-(pentylamino)propanoylamino]benzoate?
The canonical SMILES for methyl 3-[3-(pentylamino)propanoylamino]benzoate is CCCCCNCCC(=O)Nc1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[3-(pentylamino)propanoylamino]benzoate?
The InChIKey is KIOQMGARUKAMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-3-4-5-10-17-11-9-15(19)18-14-8-6-7-13(12-14)16(20)21-2/h6-8,12,17H,3-5,9-11H2,1-2H3,(H,18,19).
What are the key properties of methyl 3-[3-(pentylamino)propanoylamino]benzoate?
methyl 3-[3-(pentylamino)propanoylamino]benzoate has a molecular weight of 292.38 g/mol, XLogP of 2.58, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(pentylamino)propanoylamino]benzoate is sourced from PubChem (CID 109032285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).