3-[[cyclobutylmethyl(oxolan-2-ylmethyl)amino]methyl]benzoic acid

C18H25NO3 — CID 122560301

IUPAC3-[[cyclobutylmethyl(oxolan-2-ylmethyl)amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN(CC2CCC2)CC2CCCO2)c1
InChIInChI=1S/C18H25NO3/c20-18(21)16-7-2-6-15(10-16)12-19(11-14-4-1-5-14)13-17-8-3-9-22-17/h2,6-7,10,14,17H,1,3-5,8-9,11-13H2,(H,20,21)
InChIKeyDKDHIMULRPXZML-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.17
Rot. Bonds7

About 3-[[cyclobutylmethyl(oxolan-2-ylmethyl)amino]methyl]benzoic acid

3-[[cyclobutylmethyl(oxolan-2-ylmethyl)amino]methyl]benzoic acid (PubChem CID 122560301) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is 3-[[cyclobutylmethyl(oxolan-2-ylmethyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[cyclobutylmethyl(oxolan-2-ylmethyl)amino]methyl]benzoic acid
PubChem CID122560301
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name3-[[cyclobutylmethyl(oxolan-2-ylmethyl)amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN(CC2CCC2)CC2CCCO2)c1
InChIInChI=1S/C18H25NO3/c20-18(21)16-7-2-6-15(10-16)12-19(11-14-4-1-5-14)13-17-8-3-9-22-17/h2,6-7,10,14,17H,1,3-5,8-9,11-13H2,(H,20,21)
InChIKeyDKDHIMULRPXZML-UHFFFAOYSA-N
XLogP3.17
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[[cyclobutylmethyl(oxolan-2-ylmethyl)amino]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

1-[3-[[[1-(2-methoxyethyl)piperidin-4-yl]methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]ethanone
CID 42242104
3-[[(1-cyclopentylpiperidin-4-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]phenol
CID 45212640
3-[[(3-fluorophenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-N,N-dimethylbenzamide
CID 49435339
N-benzyl-N-(oxolan-2-ylmethyl)-1-piperidin-4-ylmethanamine;hydrochloride
CID 119930857
2-[3-[[cyclobutylmethyl(oxolan-2-ylmethyl)amino]methyl]phenyl]-4-methyl-1H-pyrimidin-6-one
CID 135987055
3-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-N'-hydroxybenzenecarboximidamide
CID 76904078
2-[(3-fluorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-1-pyrrolidin-1-ylethanone
CID 94394222
2-[(3-fluorophenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-1-pyrrolidin-1-ylethanone
CID 94394221
4-[benzyl(oxolan-2-ylmethyl)carbamoyl]benzoic acid
CID 119182310
3-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzoic acid
CID 82739387
N-[(3-bromophenyl)methyl]-N-(oxolan-2-ylmethyl)ethanamine
CID 47646761
3-[[2-[benzyl(oxolan-2-ylmethyl)amino]acetyl]amino]-N-cyclopropylbenzamide
CID 55994012

Frequently Asked Questions

What is the IUPAC name of 3-[[cyclobutylmethyl(oxolan-2-ylmethyl)amino]methyl]benzoic acid?
The IUPAC name of 3-[[cyclobutylmethyl(oxolan-2-ylmethyl)amino]methyl]benzoic acid (CID 122560301) is 3-[[cyclobutylmethyl(oxolan-2-ylmethyl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[cyclobutylmethyl(oxolan-2-ylmethyl)amino]methyl]benzoic acid?
The canonical SMILES for 3-[[cyclobutylmethyl(oxolan-2-ylmethyl)amino]methyl]benzoic acid is O=C(O)c1cccc(CN(CC2CCC2)CC2CCCO2)c1.
What is the InChIKey of 3-[[cyclobutylmethyl(oxolan-2-ylmethyl)amino]methyl]benzoic acid?
The InChIKey is DKDHIMULRPXZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c20-18(21)16-7-2-6-15(10-16)12-19(11-14-4-1-5-14)13-17-8-3-9-22-17/h2,6-7,10,14,17H,1,3-5,8-9,11-13H2,(H,20,21).
What are the key properties of 3-[[cyclobutylmethyl(oxolan-2-ylmethyl)amino]methyl]benzoic acid?
3-[[cyclobutylmethyl(oxolan-2-ylmethyl)amino]methyl]benzoic acid has a molecular weight of 303.40 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[cyclobutylmethyl(oxolan-2-ylmethyl)amino]methyl]benzoic acid is sourced from PubChem (CID 122560301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).