ethyl 4-[(4-aminopentanoylamino)methyl]benzoate

C15H22N2O3 — CID 120561148

IUPACethyl 4-[(4-aminopentanoylamino)methyl]benzoate
SMILESCCOC(=O)c1ccc(CNC(=O)CCC(C)N)cc1
InChIInChI=1S/C15H22N2O3/c1-3-20-15(19)13-7-5-12(6-8-13)10-17-14(18)9-4-11(2)16/h5-8,11H,3-4,9-10,16H2,1-2H3,(H,17,18)
InChIKeyBRDUJXZVPBJLQA-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.61
Rot. Bonds7

About ethyl 4-[(4-aminopentanoylamino)methyl]benzoate

ethyl 4-[(4-aminopentanoylamino)methyl]benzoate (PubChem CID 120561148) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is ethyl 4-[(4-aminopentanoylamino)methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4-aminopentanoylamino)methyl]benzoate
PubChem CID120561148
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Nameethyl 4-[(4-aminopentanoylamino)methyl]benzoate
SMILESCCOC(=O)c1ccc(CNC(=O)CCC(C)N)cc1
InChIInChI=1S/C15H22N2O3/c1-3-20-15(19)13-7-5-12(6-8-13)10-17-14(18)9-4-11(2)16/h5-8,11H,3-4,9-10,16H2,1-2H3,(H,17,18)
InChIKeyBRDUJXZVPBJLQA-UHFFFAOYSA-N
XLogP1.61
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[(4-aminobutanoylamino)methyl]benzoate
CID 119302074
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4-amino-N-[(4-ethoxy-3-methylphenyl)methyl]pentanamide
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ethyl 4-[(pentan-3-ylcarbamoylamino)methyl]benzoate
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ethyl 4-[[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]methyl]benzoate
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ethyl 4-[(methylsulfanylcarbothioylamino)methyl]benzoate
CID 5093207
ethyl 4-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]benzoate;hydrochloride
CID 119746512
ethyl 4-[4-(2-aminopropyl)phenyl]benzoate
CID 14368632
ethyl 4-[[(4-methylphenyl)methylamino]methyl]benzoate
CID 5019647
ethyl 4-(3-hydroxybutyl)benzoate
CID 71663434
6-amino-N-[(4-ethylphenyl)methyl]-4-methylhexanamide
CID 106899790
ethyl 4-(4-methylpentanoylamino)benzoate
CID 43404103

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-aminopentanoylamino)methyl]benzoate?
The IUPAC name of ethyl 4-[(4-aminopentanoylamino)methyl]benzoate (CID 120561148) is ethyl 4-[(4-aminopentanoylamino)methyl]benzoate.
What is the SMILES notation for ethyl 4-[(4-aminopentanoylamino)methyl]benzoate?
The canonical SMILES for ethyl 4-[(4-aminopentanoylamino)methyl]benzoate is CCOC(=O)c1ccc(CNC(=O)CCC(C)N)cc1.
What is the InChIKey of ethyl 4-[(4-aminopentanoylamino)methyl]benzoate?
The InChIKey is BRDUJXZVPBJLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-3-20-15(19)13-7-5-12(6-8-13)10-17-14(18)9-4-11(2)16/h5-8,11H,3-4,9-10,16H2,1-2H3,(H,17,18).
What are the key properties of ethyl 4-[(4-aminopentanoylamino)methyl]benzoate?
ethyl 4-[(4-aminopentanoylamino)methyl]benzoate has a molecular weight of 278.35 g/mol, XLogP of 1.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-aminopentanoylamino)methyl]benzoate is sourced from PubChem (CID 120561148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).