3-[2-(cycloheptanecarbonylamino)ethyl]benzoic acid

C17H23NO3 — CID 63795982

IUPAC3-[2-(cycloheptanecarbonylamino)ethyl]benzoic acid
SMILESO=C(O)c1cccc(CCNC(=O)C2CCCCCC2)c1
InChIInChI=1S/C17H23NO3/c19-16(14-7-3-1-2-4-8-14)18-11-10-13-6-5-9-15(12-13)17(20)21/h5-6,9,12,14H,1-4,7-8,10-11H2,(H,18,19)(H,20,21)
InChIKeyGVEIUAVSXGQGMM-UHFFFAOYSA-N
MW289.37 g/mol
LogP3.01
Rot. Bonds5

About 3-[2-(cycloheptanecarbonylamino)ethyl]benzoic acid

3-[2-(cycloheptanecarbonylamino)ethyl]benzoic acid (PubChem CID 63795982) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is 3-[2-(cycloheptanecarbonylamino)ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-(cycloheptanecarbonylamino)ethyl]benzoic acid
PubChem CID63795982
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Name3-[2-(cycloheptanecarbonylamino)ethyl]benzoic acid
SMILESO=C(O)c1cccc(CCNC(=O)C2CCCCCC2)c1
InChIInChI=1S/C17H23NO3/c19-16(14-7-3-1-2-4-8-14)18-11-10-13-6-5-9-15(12-13)17(20)21/h5-6,9,12,14H,1-4,7-8,10-11H2,(H,18,19)(H,20,21)
InChIKeyGVEIUAVSXGQGMM-UHFFFAOYSA-N
XLogP3.01
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2-(cyclohexanecarbonylamino)ethyl]benzoic acid
CID 63795104
3-[(cyclohexanecarbonylamino)methyl]benzoic acid
CID 60895668
3-[2-[[(3S)-oxane-3-carbonyl]amino]ethyl]benzoic acid
CID 129379154
3-[2-(oxane-3-carbonylamino)ethyl]benzoic acid
CID 63794571
3-[2-(oxane-2-carbonylamino)ethyl]benzoic acid
CID 63795107
3-[2-[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]ethyl]benzoic acid
CID 124556787
3-[2-[[(3S)-1-cyclopentyl-5-oxopyrrolidine-3-carbonyl]amino]ethyl]benzoic acid
CID 125149425
N-[2-(3-methoxyphenyl)ethyl]cyclohexanecarboxamide
CID 47041879
3-[2-(3-cyclopentylpropanoylamino)ethyl]benzoic acid
CID 63793330
3-[2-[[(2S,4S)-2-methyloxane-4-carbonyl]amino]ethyl]benzoic acid
CID 129468722
1-acetyl-N-[2-(3-acetylphenyl)ethyl]piperidine-4-carboxamide
CID 90729185
3-[2-[[(2S,5S)-5-methyloxolane-2-carbonyl]amino]ethyl]benzoic acid
CID 124591584

Frequently Asked Questions

What is the IUPAC name of 3-[2-(cycloheptanecarbonylamino)ethyl]benzoic acid?
The IUPAC name of 3-[2-(cycloheptanecarbonylamino)ethyl]benzoic acid (CID 63795982) is 3-[2-(cycloheptanecarbonylamino)ethyl]benzoic acid.
What is the SMILES notation for 3-[2-(cycloheptanecarbonylamino)ethyl]benzoic acid?
The canonical SMILES for 3-[2-(cycloheptanecarbonylamino)ethyl]benzoic acid is O=C(O)c1cccc(CCNC(=O)C2CCCCCC2)c1.
What is the InChIKey of 3-[2-(cycloheptanecarbonylamino)ethyl]benzoic acid?
The InChIKey is GVEIUAVSXGQGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c19-16(14-7-3-1-2-4-8-14)18-11-10-13-6-5-9-15(12-13)17(20)21/h5-6,9,12,14H,1-4,7-8,10-11H2,(H,18,19)(H,20,21).
What are the key properties of 3-[2-(cycloheptanecarbonylamino)ethyl]benzoic acid?
3-[2-(cycloheptanecarbonylamino)ethyl]benzoic acid has a molecular weight of 289.37 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cycloheptanecarbonylamino)ethyl]benzoic acid is sourced from PubChem (CID 63795982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).