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

C14H20N2O3 — CID 119302074

IUPACethyl 4-[(4-aminobutanoylamino)methyl]benzoate
SMILESCCOC(=O)c1ccc(CNC(=O)CCCN)cc1
InChIInChI=1S/C14H20N2O3/c1-2-19-14(18)12-7-5-11(6-8-12)10-16-13(17)4-3-9-15/h5-8H,2-4,9-10,15H2,1H3,(H,16,17)
InChIKeyJRXPKFCICRXAJN-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.22
Rot. Bonds7

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

ethyl 4-[(4-aminobutanoylamino)methyl]benzoate (PubChem CID 119302074) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is ethyl 4-[(4-aminobutanoylamino)methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4-aminobutanoylamino)methyl]benzoate
PubChem CID119302074
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Nameethyl 4-[(4-aminobutanoylamino)methyl]benzoate
SMILESCCOC(=O)c1ccc(CNC(=O)CCCN)cc1
InChIInChI=1S/C14H20N2O3/c1-2-19-14(18)12-7-5-11(6-8-12)10-16-13(17)4-3-9-15/h5-8H,2-4,9-10,15H2,1H3,(H,16,17)
InChIKeyJRXPKFCICRXAJN-UHFFFAOYSA-N
XLogP1.22
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[(4-aminopentanoylamino)methyl]benzoate
CID 120561148
4-amino-N-[[4-(hydroxymethyl)phenyl]methyl]butanamide
CID 107231147
N-[(4-acetamidophenyl)methyl]-4-aminobutanamide
CID 61260318
ethyl 4-[[4-(benzylamino)-4-oxobutyl]sulfamoyl]benzoate
CID 9336603
4-[(7-aminoheptanoylamino)methyl]-N,N-dimethylbenzamide
CID 119701704
4-[(6-aminohexanoylamino)methyl]-N-methylbenzamide
CID 61251692
ethyl 4-[(methylsulfanylcarbothioylamino)methyl]benzoate
CID 5093207
N-[(4-acetamidophenyl)methyl]-4-aminobutanamide;hydrochloride
CID 119277262
ethyl 4-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]benzoate;hydrochloride
CID 119746512
ethyl 4-[[(4-methylphenyl)methylamino]methyl]benzoate
CID 5019647
ethyl 4-[(pentan-3-ylcarbamoylamino)methyl]benzoate
CID 108888411
7-amino-N-[(4-chlorophenyl)methyl]heptanamide
CID 28738770

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-aminobutanoylamino)methyl]benzoate?
The IUPAC name of ethyl 4-[(4-aminobutanoylamino)methyl]benzoate (CID 119302074) is ethyl 4-[(4-aminobutanoylamino)methyl]benzoate.
What is the SMILES notation for ethyl 4-[(4-aminobutanoylamino)methyl]benzoate?
The canonical SMILES for ethyl 4-[(4-aminobutanoylamino)methyl]benzoate is CCOC(=O)c1ccc(CNC(=O)CCCN)cc1.
What is the InChIKey of ethyl 4-[(4-aminobutanoylamino)methyl]benzoate?
The InChIKey is JRXPKFCICRXAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-2-19-14(18)12-7-5-11(6-8-12)10-16-13(17)4-3-9-15/h5-8H,2-4,9-10,15H2,1H3,(H,16,17).
What are the key properties of ethyl 4-[(4-aminobutanoylamino)methyl]benzoate?
ethyl 4-[(4-aminobutanoylamino)methyl]benzoate has a molecular weight of 264.32 g/mol, XLogP of 1.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-aminobutanoylamino)methyl]benzoate is sourced from PubChem (CID 119302074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).