3-[[[3-(azepan-1-ylmethyl)phenyl]methylamino]methyl]benzoic acid

C22H28N2O2 — CID 122030822

IUPAC3-[[[3-(azepan-1-ylmethyl)phenyl]methylamino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNCc2cccc(CN3CCCCCC3)c2)c1
InChIInChI=1S/C22H28N2O2/c25-22(26)21-10-6-8-19(14-21)16-23-15-18-7-5-9-20(13-18)17-24-11-3-1-2-4-12-24/h5-10,13-14,23H,1-4,11-12,15-17H2,(H,25,26)
InChIKeyOBCZNHTVBLRWBB-UHFFFAOYSA-N
MW352.48 g/mol
LogP4.05
Rot. Bonds7

About 3-[[[3-(azepan-1-ylmethyl)phenyl]methylamino]methyl]benzoic acid

3-[[[3-(azepan-1-ylmethyl)phenyl]methylamino]methyl]benzoic acid (PubChem CID 122030822) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 3-[[[3-(azepan-1-ylmethyl)phenyl]methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[3-(azepan-1-ylmethyl)phenyl]methylamino]methyl]benzoic acid
PubChem CID122030822
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name3-[[[3-(azepan-1-ylmethyl)phenyl]methylamino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNCc2cccc(CN3CCCCCC3)c2)c1
InChIInChI=1S/C22H28N2O2/c25-22(26)21-10-6-8-19(14-21)16-23-15-18-7-5-9-20(13-18)17-24-11-3-1-2-4-12-24/h5-10,13-14,23H,1-4,11-12,15-17H2,(H,25,26)
InChIKeyOBCZNHTVBLRWBB-UHFFFAOYSA-N
XLogP4.05
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(azepan-1-ylmethyl)benzoic acid;hydrochloride
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3-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]benzoic acid
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3-[[3-(4-benzylpiperazin-1-yl)propylamino]methyl]benzoic acid
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1-[(3-carboxyphenyl)methyl]piperidine-4-carboxylic acid
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N-benzyl-1-phenylmethanamine;1-benzylpiperidine
CID 123620397
[3-(azetidin-1-ylmethyl)phenyl]-phenylmethanone
CID 24724838
3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]benzoic acid
CID 87689236
4-[[3-(piperidin-1-ylmethyl)anilino]methyl]benzoic acid
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3-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]benzoic acid
CID 103263214

Frequently Asked Questions

What is the IUPAC name of 3-[[[3-(azepan-1-ylmethyl)phenyl]methylamino]methyl]benzoic acid?
The IUPAC name of 3-[[[3-(azepan-1-ylmethyl)phenyl]methylamino]methyl]benzoic acid (CID 122030822) is 3-[[[3-(azepan-1-ylmethyl)phenyl]methylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[3-(azepan-1-ylmethyl)phenyl]methylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[[3-(azepan-1-ylmethyl)phenyl]methylamino]methyl]benzoic acid is O=C(O)c1cccc(CNCc2cccc(CN3CCCCCC3)c2)c1.
What is the InChIKey of 3-[[[3-(azepan-1-ylmethyl)phenyl]methylamino]methyl]benzoic acid?
The InChIKey is OBCZNHTVBLRWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2/c25-22(26)21-10-6-8-19(14-21)16-23-15-18-7-5-9-20(13-18)17-24-11-3-1-2-4-12-24/h5-10,13-14,23H,1-4,11-12,15-17H2,(H,25,26).
What are the key properties of 3-[[[3-(azepan-1-ylmethyl)phenyl]methylamino]methyl]benzoic acid?
3-[[[3-(azepan-1-ylmethyl)phenyl]methylamino]methyl]benzoic acid has a molecular weight of 352.48 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[3-(azepan-1-ylmethyl)phenyl]methylamino]methyl]benzoic acid is sourced from PubChem (CID 122030822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).