3-[[[methyl(oxan-4-yl)carbamoyl]amino]methyl]benzoic acid

C15H20N2O4 — CID 61202979

IUPAC3-[[[methyl(oxan-4-yl)carbamoyl]amino]methyl]benzoic acid
SMILESCN(C(=O)NCc1cccc(C(=O)O)c1)C1CCOCC1
InChIInChI=1S/C15H20N2O4/c1-17(13-5-7-21-8-6-13)15(20)16-10-11-3-2-4-12(9-11)14(18)19/h2-4,9,13H,5-8,10H2,1H3,(H,16,20)(H,18,19)
InChIKeyVPWFRHQMXJUWSO-UHFFFAOYSA-N
MW292.33 g/mol
LogP1.71
Rot. Bonds4

About 3-[[[methyl(oxan-4-yl)carbamoyl]amino]methyl]benzoic acid

3-[[[methyl(oxan-4-yl)carbamoyl]amino]methyl]benzoic acid (PubChem CID 61202979) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 3-[[[methyl(oxan-4-yl)carbamoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[methyl(oxan-4-yl)carbamoyl]amino]methyl]benzoic acid
PubChem CID61202979
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name3-[[[methyl(oxan-4-yl)carbamoyl]amino]methyl]benzoic acid
SMILESCN(C(=O)NCc1cccc(C(=O)O)c1)C1CCOCC1
InChIInChI=1S/C15H20N2O4/c1-17(13-5-7-21-8-6-13)15(20)16-10-11-3-2-4-12(9-11)14(18)19/h2-4,9,13H,5-8,10H2,1H3,(H,16,20)(H,18,19)
InChIKeyVPWFRHQMXJUWSO-UHFFFAOYSA-N
XLogP1.71
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[[[methyl(oxan-4-yl)carbamoyl]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

3-benzyl-1-methyl-1-(oxan-4-yl)urea
CID 103717227
3-[[[methyl(thiolan-3-yl)carbamoyl]amino]methyl]benzoic acid
CID 61198361
3-[[2-(oxan-4-yl)ethylamino]methyl]benzoic acid
CID 115221817
3-(2-aminoethyl)-N-methyl-N-(oxan-4-yl)benzamide
CID 62591913
1-methyl-1-(oxan-4-yl)-3-(quinolin-3-ylmethyl)urea
CID 119064073
1-cyclohexyl-1-methyl-3-[(3-methylphenyl)methyl]urea
CID 108898085
5-[[[methyl(oxolan-3-yl)carbamoyl]amino]methyl]furan-2-carboxylic acid
CID 82741959
3-[(3-fluorophenyl)methyl]-1-methyl-1-(oxan-4-ylmethyl)urea
CID 91914985
2-[3-[[methyl(oxan-4-yl)carbamoyl]amino]phenyl]acetic acid
CID 65345726
2-methyl-5-[[[methyl(oxan-4-yl)carbamoyl]amino]methyl]furan-3-carboxylic acid
CID 61203496
3-[[4-[cyclohexyl(methyl)carbamoyl]anilino]methyl]benzoic acid
CID 122034036
3-[[[methyl(2-methylbutan-2-yl)carbamoyl]amino]methyl]benzoic acid
CID 63959710

Frequently Asked Questions

What is the IUPAC name of 3-[[[methyl(oxan-4-yl)carbamoyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[methyl(oxan-4-yl)carbamoyl]amino]methyl]benzoic acid (CID 61202979) is 3-[[[methyl(oxan-4-yl)carbamoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[methyl(oxan-4-yl)carbamoyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[methyl(oxan-4-yl)carbamoyl]amino]methyl]benzoic acid is CN(C(=O)NCc1cccc(C(=O)O)c1)C1CCOCC1.
What is the InChIKey of 3-[[[methyl(oxan-4-yl)carbamoyl]amino]methyl]benzoic acid?
The InChIKey is VPWFRHQMXJUWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-17(13-5-7-21-8-6-13)15(20)16-10-11-3-2-4-12(9-11)14(18)19/h2-4,9,13H,5-8,10H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 3-[[[methyl(oxan-4-yl)carbamoyl]amino]methyl]benzoic acid?
3-[[[methyl(oxan-4-yl)carbamoyl]amino]methyl]benzoic acid has a molecular weight of 292.33 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[methyl(oxan-4-yl)carbamoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 61202979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).