4-[[2-(2-hydroxyethyl)pentylcarbamoylamino]methyl]benzoic acid

C16H24N2O4 — CID 122020996

IUPAC4-[[2-(2-hydroxyethyl)pentylcarbamoylamino]methyl]benzoic acid
SMILESCCCC(CCO)CNC(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H24N2O4/c1-2-3-12(8-9-19)10-17-16(22)18-11-13-4-6-14(7-5-13)15(20)21/h4-7,12,19H,2-3,8-11H2,1H3,(H,20,21)(H2,17,18,22)
InChIKeyNLVHBMMUOZKTSX-UHFFFAOYSA-N
MW308.38 g/mol
LogP1.98
Rot. Bonds9

About 4-[[2-(2-hydroxyethyl)pentylcarbamoylamino]methyl]benzoic acid

4-[[2-(2-hydroxyethyl)pentylcarbamoylamino]methyl]benzoic acid (PubChem CID 122020996) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is 4-[[2-(2-hydroxyethyl)pentylcarbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-(2-hydroxyethyl)pentylcarbamoylamino]methyl]benzoic acid
PubChem CID122020996
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Name4-[[2-(2-hydroxyethyl)pentylcarbamoylamino]methyl]benzoic acid
SMILESCCCC(CCO)CNC(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H24N2O4/c1-2-3-12(8-9-19)10-17-16(22)18-11-13-4-6-14(7-5-13)15(20)21/h4-7,12,19H,2-3,8-11H2,1H3,(H,20,21)(H2,17,18,22)
InChIKeyNLVHBMMUOZKTSX-UHFFFAOYSA-N
XLogP1.98
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 51.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

1-ethyl-3-[2-(2-hydroxyethyl)pentyl]urea
CID 103708339
1-(4-acetylphenyl)-3-[2-(2-hydroxyethyl)pentyl]urea
CID 103709881
4-[(3-methylbutylcarbamoylamino)methyl]benzoic acid
CID 61184226
4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965
4-[[(3,3,3-trifluoro-2-hydroxypropyl)carbamoylamino]methyl]benzoic acid
CID 122019652
4-[[[(2S)-1-hydroxybutan-2-yl]carbamoylamino]methyl]benzoic acid
CID 122020693
4-[[[(2R)-1-hydroxybutan-2-yl]carbamoylamino]methyl]benzoic acid
CID 122020873
4-[[(2-hydroxy-2-methylpentyl)carbamoylamino]methyl]benzoic acid
CID 122021167
1-[2-(2-hydroxyethyl)pentyl]-3-[(1-methylcyclopentyl)methyl]urea
CID 111506160
1-(4-amino-2-ethylbutyl)-3-benzylurea
CID 107654554
4-[[[2-(4-tert-butylphenyl)-2-hydroxyethyl]carbamoylamino]methyl]benzoic acid
CID 122021116
1-(4-chlorophenyl)-3-[2-(2-hydroxyethyl)pentyl]urea
CID 103709965

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-hydroxyethyl)pentylcarbamoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[2-(2-hydroxyethyl)pentylcarbamoylamino]methyl]benzoic acid (CID 122020996) is 4-[[2-(2-hydroxyethyl)pentylcarbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-(2-hydroxyethyl)pentylcarbamoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[2-(2-hydroxyethyl)pentylcarbamoylamino]methyl]benzoic acid is CCCC(CCO)CNC(=O)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-(2-hydroxyethyl)pentylcarbamoylamino]methyl]benzoic acid?
The InChIKey is NLVHBMMUOZKTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-2-3-12(8-9-19)10-17-16(22)18-11-13-4-6-14(7-5-13)15(20)21/h4-7,12,19H,2-3,8-11H2,1H3,(H,20,21)(H2,17,18,22).
What are the key properties of 4-[[2-(2-hydroxyethyl)pentylcarbamoylamino]methyl]benzoic acid?
4-[[2-(2-hydroxyethyl)pentylcarbamoylamino]methyl]benzoic acid has a molecular weight of 308.38 g/mol, XLogP of 1.98, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-hydroxyethyl)pentylcarbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 122020996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).