4-[[(2-hydroxy-2-methylpentyl)carbamoylamino]methyl]benzoic acid

C15H22N2O4 — CID 122021167

IUPAC4-[[(2-hydroxy-2-methylpentyl)carbamoylamino]methyl]benzoic acid
SMILESCCCC(C)(O)CNC(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H22N2O4/c1-3-8-15(2,21)10-17-14(20)16-9-11-4-6-12(7-5-11)13(18)19/h4-7,21H,3,8-10H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyXHODOZWEOOVSSX-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.74
Rot. Bonds7

About 4-[[(2-hydroxy-2-methylpentyl)carbamoylamino]methyl]benzoic acid

4-[[(2-hydroxy-2-methylpentyl)carbamoylamino]methyl]benzoic acid (PubChem CID 122021167) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 4-[[(2-hydroxy-2-methylpentyl)carbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2-hydroxy-2-methylpentyl)carbamoylamino]methyl]benzoic acid
PubChem CID122021167
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name4-[[(2-hydroxy-2-methylpentyl)carbamoylamino]methyl]benzoic acid
SMILESCCCC(C)(O)CNC(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H22N2O4/c1-3-8-15(2,21)10-17-14(20)16-9-11-4-6-12(7-5-11)13(18)19/h4-7,21H,3,8-10H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyXHODOZWEOOVSSX-UHFFFAOYSA-N
XLogP1.74
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(3-hydroxy-2,2,3-trimethylbutyl)carbamoylamino]methyl]benzoic acid
CID 122016856
4-[[(2-hydroxy-2,3-dimethylpentyl)carbamoylamino]methyl]benzoic acid
CID 122021168
4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965
1-benzyl-3-(2-hydroxy-2,5-dimethylhexyl)urea
CID 111450167
4-[[(2-cyclobutyl-2-methylpropyl)carbamoylamino]methyl]benzoic acid
CID 122016415
1-[(4-fluorophenyl)methyl]-3-(2-hydroxy-4-methoxy-2-methylbutyl)urea
CID 134161141
1-[(4-chlorophenyl)methyl]-3-(2-hydroxy-3-methoxy-2-methylpropyl)urea
CID 56724283
4-[[[2-(methylamino)-2-oxoethyl]carbamoylamino]methyl]benzoic acid
CID 61198185
4-[(3-methylbut-2-enylcarbamoylamino)methyl]benzoic acid
CID 106191193
4-[[2-(diethylamino)ethylcarbamoylamino]methyl]benzoic acid
CID 61186344
1-[(4-cyanophenyl)methyl]-3-(2-hydroxy-2-propylpentyl)urea
CID 111438165
4-[(2-methylprop-1-enylcarbamoylamino)methyl]benzoic acid
CID 108909915

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-hydroxy-2-methylpentyl)carbamoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(2-hydroxy-2-methylpentyl)carbamoylamino]methyl]benzoic acid (CID 122021167) is 4-[[(2-hydroxy-2-methylpentyl)carbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(2-hydroxy-2-methylpentyl)carbamoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(2-hydroxy-2-methylpentyl)carbamoylamino]methyl]benzoic acid is CCCC(C)(O)CNC(=O)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(2-hydroxy-2-methylpentyl)carbamoylamino]methyl]benzoic acid?
The InChIKey is XHODOZWEOOVSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-3-8-15(2,21)10-17-14(20)16-9-11-4-6-12(7-5-11)13(18)19/h4-7,21H,3,8-10H2,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 4-[[(2-hydroxy-2-methylpentyl)carbamoylamino]methyl]benzoic acid?
4-[[(2-hydroxy-2-methylpentyl)carbamoylamino]methyl]benzoic acid has a molecular weight of 294.35 g/mol, XLogP of 1.74, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-hydroxy-2-methylpentyl)carbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 122021167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).