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

C16H22N2O4 — CID 119068665

IUPAC4-[[[methyl(oxan-4-ylmethyl)carbamoyl]amino]methyl]benzoic acid
SMILESCN(CC1CCOCC1)C(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H22N2O4/c1-18(11-13-6-8-22-9-7-13)16(21)17-10-12-2-4-14(5-3-12)15(19)20/h2-5,13H,6-11H2,1H3,(H,17,21)(H,19,20)
InChIKeyBEFJYMCNZWIOAZ-UHFFFAOYSA-N
MW306.36 g/mol
LogP1.95
Rot. Bonds5

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

4-[[[methyl(oxan-4-ylmethyl)carbamoyl]amino]methyl]benzoic acid (PubChem CID 119068665) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 4-[[[methyl(oxan-4-ylmethyl)carbamoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[methyl(oxan-4-ylmethyl)carbamoyl]amino]methyl]benzoic acid
PubChem CID119068665
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name4-[[[methyl(oxan-4-ylmethyl)carbamoyl]amino]methyl]benzoic acid
SMILESCN(CC1CCOCC1)C(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H22N2O4/c1-18(11-13-6-8-22-9-7-13)16(21)17-10-12-2-4-14(5-3-12)15(19)20/h2-5,13H,6-11H2,1H3,(H,17,21)(H,19,20)
InChIKeyBEFJYMCNZWIOAZ-UHFFFAOYSA-N
XLogP1.95
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-fluorophenyl)methyl]-1-methyl-1-(oxan-4-ylmethyl)urea
CID 110875744
3-[(3-fluorophenyl)methyl]-1-methyl-1-(oxan-4-ylmethyl)urea
CID 91914985
4-[[[2-cyclohexylethyl(methyl)carbamoyl]amino]methyl]benzoic acid
CID 122019621
4-[(oxan-4-ylamino)methyl]benzoic acid
CID 55049124
4-[[[cyclobutylmethyl(cyclopropylmethyl)carbamoyl]amino]methyl]benzoic acid
CID 122020545
4-[[[2-hydroxyethyl(methyl)carbamoyl]amino]methyl]benzoic acid
CID 61204270
4-[3-[methyl-[[(3R)-oxolan-3-yl]methyl]amino]-3-oxopropyl]benzoic acid
CID 124686884
4-[3-[methyl-[[(3S)-oxolan-3-yl]methyl]amino]-3-oxopropyl]benzoic acid
CID 124686756
3-benzyl-1-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1-methylurea
CID 171487588
1-methyl-1-(oxan-4-ylmethyl)-3-propylurea
CID 110752121
4-[[3-(oxolan-3-yl)propanoylamino]methyl]benzoic acid
CID 119353374
4-[2-(oxan-4-yl)ethyl]benzoic acid
CID 134814520

Frequently Asked Questions

What is the IUPAC name of 4-[[[methyl(oxan-4-ylmethyl)carbamoyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[methyl(oxan-4-ylmethyl)carbamoyl]amino]methyl]benzoic acid (CID 119068665) is 4-[[[methyl(oxan-4-ylmethyl)carbamoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[methyl(oxan-4-ylmethyl)carbamoyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[methyl(oxan-4-ylmethyl)carbamoyl]amino]methyl]benzoic acid is CN(CC1CCOCC1)C(=O)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[[methyl(oxan-4-ylmethyl)carbamoyl]amino]methyl]benzoic acid?
The InChIKey is BEFJYMCNZWIOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-18(11-13-6-8-22-9-7-13)16(21)17-10-12-2-4-14(5-3-12)15(19)20/h2-5,13H,6-11H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 4-[[[methyl(oxan-4-ylmethyl)carbamoyl]amino]methyl]benzoic acid?
4-[[[methyl(oxan-4-ylmethyl)carbamoyl]amino]methyl]benzoic acid has a molecular weight of 306.36 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[methyl(oxan-4-ylmethyl)carbamoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 119068665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).