3-[(nonanoylamino)methyl]benzoic acid

C17H25NO3 — CID 60894775

IUPAC3-[(nonanoylamino)methyl]benzoic acid
SMILESCCCCCCCCC(=O)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C17H25NO3/c1-2-3-4-5-6-7-11-16(19)18-13-14-9-8-10-15(12-14)17(20)21/h8-10,12H,2-7,11,13H2,1H3,(H,18,19)(H,20,21)
InChIKeyIZWAWYILHODLCB-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.75
Rot. Bonds10

About 3-[(nonanoylamino)methyl]benzoic acid

3-[(nonanoylamino)methyl]benzoic acid (PubChem CID 60894775) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 3-[(nonanoylamino)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(nonanoylamino)methyl]benzoic acid
PubChem CID60894775
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name3-[(nonanoylamino)methyl]benzoic acid
SMILESCCCCCCCCC(=O)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C17H25NO3/c1-2-3-4-5-6-7-11-16(19)18-13-14-9-8-10-15(12-14)17(20)21/h8-10,12H,2-7,11,13H2,1H3,(H,18,19)(H,20,21)
InChIKeyIZWAWYILHODLCB-UHFFFAOYSA-N
XLogP3.75
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(butanoylamino)methyl]benzoic acid
CID 60895851
N-[[3-[(henicosanoylamino)methyl]phenyl]methyl]henicosanamide
CID 101291080
N-benzylundecanamide
CID 5078198
3-[(propanoylamino)methyl]benzoic acid
CID 20745849
N-[[3-(chloromethyl)phenyl]methyl]octanamide
CID 114302418
N-[(3-hydroxyphenyl)methyl]hexanamide
CID 61017300
N-[[4-[(octanoylamino)methyl]phenyl]methyl]octanamide
CID 3350050
3-[[[2-(methylamino)acetyl]amino]methyl]benzoic acid
CID 61162466
N-[[3-(trifluoromethoxy)phenyl]methyl]hexanamide
CID 118576354
N-benzyldocos-13-enamide;hydrochloride
CID 173286408
3-[[[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]benzoic acid
CID 108745441
3-[(propylcarbamoylamino)methyl]benzoic acid
CID 60895496

Frequently Asked Questions

What is the IUPAC name of 3-[(nonanoylamino)methyl]benzoic acid?
The IUPAC name of 3-[(nonanoylamino)methyl]benzoic acid (CID 60894775) is 3-[(nonanoylamino)methyl]benzoic acid.
What is the SMILES notation for 3-[(nonanoylamino)methyl]benzoic acid?
The canonical SMILES for 3-[(nonanoylamino)methyl]benzoic acid is CCCCCCCCC(=O)NCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(nonanoylamino)methyl]benzoic acid?
The InChIKey is IZWAWYILHODLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-2-3-4-5-6-7-11-16(19)18-13-14-9-8-10-15(12-14)17(20)21/h8-10,12H,2-7,11,13H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 3-[(nonanoylamino)methyl]benzoic acid?
3-[(nonanoylamino)methyl]benzoic acid has a molecular weight of 291.39 g/mol, XLogP of 3.75, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(nonanoylamino)methyl]benzoic acid is sourced from PubChem (CID 60894775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).