ethyl 3-[amino(decoxy)amino]benzoate

C19H32N2O3 — CID 57312036

IUPACethyl 3-[amino(decoxy)amino]benzoate
SMILESCCCCCCCCCCON(N)c1cccc(C(=O)OCC)c1
InChIInChI=1S/C19H32N2O3/c1-3-5-6-7-8-9-10-11-15-24-21(20)18-14-12-13-17(16-18)19(22)23-4-2/h12-14,16H,3-11,15,20H2,1-2H3
InChIKeyYJARKUICPRZTTE-UHFFFAOYSA-N
MW336.48 g/mol
LogP4.62
Rot. Bonds13

About ethyl 3-[amino(decoxy)amino]benzoate

ethyl 3-[amino(decoxy)amino]benzoate (PubChem CID 57312036) has the molecular formula C19H32N2O3 and a molecular weight of 336.48 g/mol. Its IUPAC name is ethyl 3-[amino(decoxy)amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[amino(decoxy)amino]benzoate
PubChem CID57312036
Molecular FormulaC19H32N2O3
Molecular Weight336.48 g/mol
Exact Mass336.24
IUPAC Nameethyl 3-[amino(decoxy)amino]benzoate
SMILESCCCCCCCCCCON(N)c1cccc(C(=O)OCC)c1
InChIInChI=1S/C19H32N2O3/c1-3-5-6-7-8-9-10-11-15-24-21(20)18-14-12-13-17(16-18)19(22)23-4-2/h12-14,16H,3-11,15,20H2,1-2H3
InChIKeyYJARKUICPRZTTE-UHFFFAOYSA-N
XLogP4.62
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-O-decyl 1-O-ethyl benzene-1,3-dicarboxylate
CID 525144
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
1-phenyl-1-tetradecoxyhydrazine
CID 151258188
heptadecyl 3-methylbenzoate
CID 530478
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 3-[iodo(sulfanyl)amino]benzoate
CID 88954067
3-O-(2-methoxyethyl) 1-O-octyl benzene-1,3-dicarboxylate
CID 91693919
tetradecyl 3-aminobenzoate
CID 139931873
octyl 3-chlorobenzoate
CID 527808
heptadecyl 3-fluorobenzoate
CID 588123
ethyl 3-(tetradecylcarbamoyl)benzoate
CID 163748479

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[amino(decoxy)amino]benzoate?
The IUPAC name of ethyl 3-[amino(decoxy)amino]benzoate (CID 57312036) is ethyl 3-[amino(decoxy)amino]benzoate.
What is the SMILES notation for ethyl 3-[amino(decoxy)amino]benzoate?
The canonical SMILES for ethyl 3-[amino(decoxy)amino]benzoate is CCCCCCCCCCON(N)c1cccc(C(=O)OCC)c1.
What is the InChIKey of ethyl 3-[amino(decoxy)amino]benzoate?
The InChIKey is YJARKUICPRZTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O3/c1-3-5-6-7-8-9-10-11-15-24-21(20)18-14-12-13-17(16-18)19(22)23-4-2/h12-14,16H,3-11,15,20H2,1-2H3.
What are the key properties of ethyl 3-[amino(decoxy)amino]benzoate?
ethyl 3-[amino(decoxy)amino]benzoate has a molecular weight of 336.48 g/mol, XLogP of 4.62, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[amino(decoxy)amino]benzoate is sourced from PubChem (CID 57312036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).