ethyl 4-[[2-(pentylamino)acetyl]amino]benzoate

C16H24N2O3 — CID 109006003

IUPACethyl 4-[[2-(pentylamino)acetyl]amino]benzoate
SMILESCCCCCNCC(=O)Nc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C16H24N2O3/c1-3-5-6-11-17-12-15(19)18-14-9-7-13(8-10-14)16(20)21-4-2/h7-10,17H,3-6,11-12H2,1-2H3,(H,18,19)
InChIKeyYJELBHSSMVBEAJ-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.58
Rot. Bonds9

About ethyl 4-[[2-(pentylamino)acetyl]amino]benzoate

ethyl 4-[[2-(pentylamino)acetyl]amino]benzoate (PubChem CID 109006003) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is ethyl 4-[[2-(pentylamino)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(pentylamino)acetyl]amino]benzoate
PubChem CID109006003
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Nameethyl 4-[[2-(pentylamino)acetyl]amino]benzoate
SMILESCCCCCNCC(=O)Nc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C16H24N2O3/c1-3-5-6-11-17-12-15(19)18-14-9-7-13(8-10-14)16(20)21-4-2/h7-10,17H,3-6,11-12H2,1-2H3,(H,18,19)
InChIKeyYJELBHSSMVBEAJ-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

butyl 4-[[2-(propylamino)acetyl]amino]benzoate
CID 60648371
ethyl 4-(hexadecanoylamino)benzoate
CID 15925750
ethyl 4-(icosanoylamino)benzoate
CID 4522300
N-(4-methylphenyl)-2-(pentylamino)acetamide
CID 28569144
ethyl 4-[[2-(2-methoxyethylamino)acetyl]amino]benzoate;hydrochloride
CID 119672462
4-[[2-(hexadecylamino)acetyl]amino]-N-methylbenzamide
CID 54808915
N-(4-fluorophenyl)-2-(pentylamino)acetamide
CID 28569105
2-(heptylamino)-N-(4-methoxyphenyl)acetamide
CID 54814691
ethyl 4-[3-(propylamino)propanoylamino]benzoate
CID 109011620
N,N-diethyl-4-[[2-(hexadecylamino)acetyl]amino]benzamide
CID 54808879
N-(4-fluorophenyl)-2-(octylamino)acetamide
CID 78914389
2-(butylamino)-N-(4-ethylphenyl)acetamide
CID 108993075

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(pentylamino)acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(pentylamino)acetyl]amino]benzoate (CID 109006003) is ethyl 4-[[2-(pentylamino)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(pentylamino)acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(pentylamino)acetyl]amino]benzoate is CCCCCNCC(=O)Nc1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-[[2-(pentylamino)acetyl]amino]benzoate?
The InChIKey is YJELBHSSMVBEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-3-5-6-11-17-12-15(19)18-14-9-7-13(8-10-14)16(20)21-4-2/h7-10,17H,3-6,11-12H2,1-2H3,(H,18,19).
What are the key properties of ethyl 4-[[2-(pentylamino)acetyl]amino]benzoate?
ethyl 4-[[2-(pentylamino)acetyl]amino]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 ethyl 4-[[2-(pentylamino)acetyl]amino]benzoate is sourced from PubChem (CID 109006003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).