ethyl 4-amino-3-[(5-amino-5-oxopentyl)amino]benzoate

C14H21N3O3 — CID 106240801

IUPACethyl 4-amino-3-[(5-amino-5-oxopentyl)amino]benzoate
SMILESCCOC(=O)c1ccc(N)c(NCCCCC(N)=O)c1
InChIInChI=1S/C14H21N3O3/c1-2-20-14(19)10-6-7-11(15)12(9-10)17-8-4-3-5-13(16)18/h6-7,9,17H,2-5,8,15H2,1H3,(H2,16,18)
InChIKeyINOFZTHSCWBNBU-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.51
Rot. Bonds8

About ethyl 4-amino-3-[(5-amino-5-oxopentyl)amino]benzoate

ethyl 4-amino-3-[(5-amino-5-oxopentyl)amino]benzoate (PubChem CID 106240801) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is ethyl 4-amino-3-[(5-amino-5-oxopentyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-amino-3-[(5-amino-5-oxopentyl)amino]benzoate
PubChem CID106240801
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Nameethyl 4-amino-3-[(5-amino-5-oxopentyl)amino]benzoate
SMILESCCOC(=O)c1ccc(N)c(NCCCCC(N)=O)c1
InChIInChI=1S/C14H21N3O3/c1-2-20-14(19)10-6-7-11(15)12(9-10)17-8-4-3-5-13(16)18/h6-7,9,17H,2-5,8,15H2,1H3,(H2,16,18)
InChIKeyINOFZTHSCWBNBU-UHFFFAOYSA-N
XLogP1.51
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-amino-4-[(5-amino-5-oxopentyl)amino]benzoate
CID 106240798
ethyl 4-amino-3-[2-(2-amino-2-oxoethoxy)ethylamino]benzoate
CID 106240841
5-(2-amino-5-methylanilino)pentanamide
CID 106234008
methyl 4-amino-3-(hexylamino)benzoate
CID 82796460
methyl 4-amino-3-(octylamino)benzoate
CID 82796381
4-amino-3-[(4-amino-4-oxobutyl)amino]-N-ethylbenzamide
CID 63361145
ethyl 4-amino-3-(methylamino)benzoate
CID 67332734
ethyl 4-amino-3-(2-methylpropylamino)benzoate
CID 82791348
ethyl 4-amino-3-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoate
CID 82777038
4-amino-3-(3-ethoxypropylamino)benzamide
CID 63355784
ethyl 4-amino-3-[(4-methylphenyl)methylamino]benzoate
CID 82778563
ethyl 4-amino-3-(2-methoxypropylamino)benzoate
CID 102700277

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-[(5-amino-5-oxopentyl)amino]benzoate?
The IUPAC name of ethyl 4-amino-3-[(5-amino-5-oxopentyl)amino]benzoate (CID 106240801) is ethyl 4-amino-3-[(5-amino-5-oxopentyl)amino]benzoate.
What is the SMILES notation for ethyl 4-amino-3-[(5-amino-5-oxopentyl)amino]benzoate?
The canonical SMILES for ethyl 4-amino-3-[(5-amino-5-oxopentyl)amino]benzoate is CCOC(=O)c1ccc(N)c(NCCCCC(N)=O)c1.
What is the InChIKey of ethyl 4-amino-3-[(5-amino-5-oxopentyl)amino]benzoate?
The InChIKey is INOFZTHSCWBNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-2-20-14(19)10-6-7-11(15)12(9-10)17-8-4-3-5-13(16)18/h6-7,9,17H,2-5,8,15H2,1H3,(H2,16,18).
What are the key properties of ethyl 4-amino-3-[(5-amino-5-oxopentyl)amino]benzoate?
ethyl 4-amino-3-[(5-amino-5-oxopentyl)amino]benzoate has a molecular weight of 279.34 g/mol, XLogP of 1.51, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-3-[(5-amino-5-oxopentyl)amino]benzoate is sourced from PubChem (CID 106240801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).