ethyl 4-(hexadecan-3-ylamino)benzoate

C25H43NO2 — CID 23457806

IUPACethyl 4-(hexadecan-3-ylamino)benzoate
SMILESCCCCCCCCCCCCCC(CC)Nc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C25H43NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-23(5-2)26-24-20-18-22(19-21-24)25(27)28-6-3/h18-21,23,26H,4-17H2,1-3H3
InChIKeyHUHXYDQLJJTVED-UHFFFAOYSA-N
MW389.62 g/mol
LogP7.75
Rot. Bonds17

About ethyl 4-(hexadecan-3-ylamino)benzoate

ethyl 4-(hexadecan-3-ylamino)benzoate (PubChem CID 23457806) has the molecular formula C25H43NO2 and a molecular weight of 389.62 g/mol. Its IUPAC name is ethyl 4-(hexadecan-3-ylamino)benzoate.

Molecular Properties

Compound Nameethyl 4-(hexadecan-3-ylamino)benzoate
PubChem CID23457806
Molecular FormulaC25H43NO2
Molecular Weight389.62 g/mol
Exact Mass389.33
IUPAC Nameethyl 4-(hexadecan-3-ylamino)benzoate
SMILESCCCCCCCCCCCCCC(CC)Nc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C25H43NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-23(5-2)26-24-20-18-22(19-21-24)25(27)28-6-3/h18-21,23,26H,4-17H2,1-3H3
InChIKeyHUHXYDQLJJTVED-UHFFFAOYSA-N
XLogP7.75
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.62
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[1-(hydrazinecarbonyloxy)hexan-2-ylamino]benzoate
CID 146224133
ethyl 4-(2,6-dimethylheptan-4-ylamino)benzoate
CID 43321695
ethyl 4-[(5-amino-1-methoxypentan-2-yl)amino]benzoate
CID 103387754
4-O-decan-2-yl 1-O-ethyl benzene-1,4-dicarboxylate
CID 91727080
ethyl 4-(hexadecanoylamino)benzoate
CID 15925750
ethyl 4-(icosanoylamino)benzoate
CID 4522300
ethyl 4-(1-aminohexyl)benzoate
CID 57209566
ethyl 4-octoxybenzoate
CID 18955745
ethyl 4-decoxybenzoate
CID 3706251
ethyl 4-[[(2S)-2-aminohexanoyl]amino]benzoate
CID 103830868
N-undecan-3-ylaniline
CID 171755615
ethyl 4-(1-aminopropan-2-ylamino)benzoate
CID 103387755

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(hexadecan-3-ylamino)benzoate?
The IUPAC name of ethyl 4-(hexadecan-3-ylamino)benzoate (CID 23457806) is ethyl 4-(hexadecan-3-ylamino)benzoate.
What is the SMILES notation for ethyl 4-(hexadecan-3-ylamino)benzoate?
The canonical SMILES for ethyl 4-(hexadecan-3-ylamino)benzoate is CCCCCCCCCCCCCC(CC)Nc1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-(hexadecan-3-ylamino)benzoate?
The InChIKey is HUHXYDQLJJTVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-23(5-2)26-24-20-18-22(19-21-24)25(27)28-6-3/h18-21,23,26H,4-17H2,1-3H3.
What are the key properties of ethyl 4-(hexadecan-3-ylamino)benzoate?
ethyl 4-(hexadecan-3-ylamino)benzoate has a molecular weight of 389.62 g/mol, XLogP of 7.75, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(hexadecan-3-ylamino)benzoate is sourced from PubChem (CID 23457806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).