methyl 3-(decanoylamino)benzoate

C18H27NO3 — CID 142485980

IUPACmethyl 3-(decanoylamino)benzoate
SMILESCCCCCCCCCC(=O)Nc1cccc(C(=O)OC)c1
InChIInChI=1S/C18H27NO3/c1-3-4-5-6-7-8-9-13-17(20)19-16-12-10-11-15(14-16)18(21)22-2/h10-12,14H,3-9,13H2,1-2H3,(H,19,20)
InChIKeyAMMVKUZFRBVANB-UHFFFAOYSA-N
MW305.42 g/mol
LogP4.55
Rot. Bonds10

About methyl 3-(decanoylamino)benzoate

methyl 3-(decanoylamino)benzoate (PubChem CID 142485980) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is methyl 3-(decanoylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-(decanoylamino)benzoate
PubChem CID142485980
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Namemethyl 3-(decanoylamino)benzoate
SMILESCCCCCCCCCC(=O)Nc1cccc(C(=O)OC)c1
InChIInChI=1S/C18H27NO3/c1-3-4-5-6-7-8-9-13-17(20)19-16-12-10-11-15(14-16)18(21)22-2/h10-12,14H,3-9,13H2,1-2H3,(H,19,20)
InChIKeyAMMVKUZFRBVANB-UHFFFAOYSA-N
XLogP4.55
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 54.55
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

methyl 3-[3-(pentylamino)propanoylamino]benzoate
CID 109032285
3-(heptanoylamino)benzamide
CID 54789184
dimethyl 5-(undecanoylamino)benzene-1,3-dicarboxylate
CID 3567810
dimethyl 5-(nonanoylamino)benzene-1,3-dicarboxylate
CID 3527514
N-(3-acetylphenyl)octanamide;ethane;molecular hydrogen
CID 170791141
methyl 2-[[3-(octanoylamino)benzoyl]amino]acetate
CID 60513877
N-(3-bromophenyl)heptanamide
CID 4596383
N-(3-ethylphenyl)decanamide
CID 4053743
N-butyl-3-(heptanoylamino)benzamide
CID 54789148
3-(hexanoylamino)-N-(2-methoxyethyl)benzamide
CID 17219031
N-(3-hydroxyphenyl)nonadecanamide
CID 19039287
methyl 3-[(2-hydroxyacetyl)amino]benzoate
CID 82113146

Frequently Asked Questions

What is the IUPAC name of methyl 3-(decanoylamino)benzoate?
The IUPAC name of methyl 3-(decanoylamino)benzoate (CID 142485980) is methyl 3-(decanoylamino)benzoate.
What is the SMILES notation for methyl 3-(decanoylamino)benzoate?
The canonical SMILES for methyl 3-(decanoylamino)benzoate is CCCCCCCCCC(=O)Nc1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-(decanoylamino)benzoate?
The InChIKey is AMMVKUZFRBVANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-3-4-5-6-7-8-9-13-17(20)19-16-12-10-11-15(14-16)18(21)22-2/h10-12,14H,3-9,13H2,1-2H3,(H,19,20).
What are the key properties of methyl 3-(decanoylamino)benzoate?
methyl 3-(decanoylamino)benzoate has a molecular weight of 305.42 g/mol, XLogP of 4.55, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(decanoylamino)benzoate is sourced from PubChem (CID 142485980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).