4-[[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methylamino]methyl]benzoic acid

C21H25NO4 — CID 122031979

IUPAC4-[[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methylamino]methyl]benzoic acid
SMILESCc1ccc(CNCc2ccc(C(=O)O)cc2)c(OCC2CCCO2)c1
InChIInChI=1S/C21H25NO4/c1-15-4-7-18(20(11-15)26-14-19-3-2-10-25-19)13-22-12-16-5-8-17(9-6-16)21(23)24/h4-9,11,19,22H,2-3,10,12-14H2,1H3,(H,23,24)
InChIKeyUUKKSOXSMHBJNM-UHFFFAOYSA-N
MW355.43 g/mol
LogP3.54
Rot. Bonds8

About 4-[[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methylamino]methyl]benzoic acid

4-[[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methylamino]methyl]benzoic acid (PubChem CID 122031979) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is 4-[[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methylamino]methyl]benzoic acid
PubChem CID122031979
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name4-[[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methylamino]methyl]benzoic acid
SMILESCc1ccc(CNCc2ccc(C(=O)O)cc2)c(OCC2CCCO2)c1
InChIInChI=1S/C21H25NO4/c1-15-4-7-18(20(11-15)26-14-19-3-2-10-25-19)13-22-12-16-5-8-17(9-6-16)21(23)24/h4-9,11,19,22H,2-3,10,12-14H2,1H3,(H,23,24)
InChIKeyUUKKSOXSMHBJNM-UHFFFAOYSA-N
XLogP3.54
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methylamino]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(aminomethyl)-N-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methyl]benzamide;hydrochloride
CID 119339674
2-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120977012
2-amino-N-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methyl]acetamide;hydrochloride
CID 119339664
N-[[4-methyl-2-[[(2R)-oxolan-2-yl]methoxy]phenyl]methyl]cyclopent-3-ene-1-carboxamide
CID 97320450
3-amino-N-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methyl]propanamide
CID 119339663
1-cyclopent-3-en-1-yl-3-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methyl]urea
CID 71970329
4-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122006245
5-[[4-methyl-2-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamoyl]furan-2-carboxylic acid
CID 129466833
2-amino-N-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methyl]-2-(oxan-4-yl)acetamide
CID 120795652
4-(aminomethyl)-N-[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]benzamide
CID 119300251
2-[(2,5-dimethylphenoxy)methyl]oxolane
CID 71627927
(2S)-2-[(2,5-dimethylphenoxy)methyl]oxolane
CID 97170620

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methylamino]methyl]benzoic acid (CID 122031979) is 4-[[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methylamino]methyl]benzoic acid is Cc1ccc(CNCc2ccc(C(=O)O)cc2)c(OCC2CCCO2)c1.
What is the InChIKey of 4-[[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methylamino]methyl]benzoic acid?
The InChIKey is UUKKSOXSMHBJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-15-4-7-18(20(11-15)26-14-19-3-2-10-25-19)13-22-12-16-5-8-17(9-6-16)21(23)24/h4-9,11,19,22H,2-3,10,12-14H2,1H3,(H,23,24).
What are the key properties of 4-[[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methylamino]methyl]benzoic acid?
4-[[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methylamino]methyl]benzoic acid has a molecular weight of 355.43 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methylamino]methyl]benzoic acid is sourced from PubChem (CID 122031979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).