4-[1-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-hydroxypropyl]benzoic acid

C20H22N2O4 — CID 68808240

IUPAC4-[1-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-hydroxypropyl]benzoic acid
SMILESO=C(Nc1ccc2c(c1)CCC2)NC(CCO)c1ccc(C(=O)O)cc1
InChIInChI=1S/C20H22N2O4/c23-11-10-18(14-4-6-15(7-5-14)19(24)25)22-20(26)21-17-9-8-13-2-1-3-16(13)12-17/h4-9,12,18,23H,1-3,10-11H2,(H,24,25)(H2,21,22,26)
InChIKeyVPNPSVKEJIEBSY-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.12
Rot. Bonds6

About 4-[1-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-hydroxypropyl]benzoic acid

4-[1-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-hydroxypropyl]benzoic acid (PubChem CID 68808240) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 4-[1-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-hydroxypropyl]benzoic acid.

Molecular Properties

Compound Name4-[1-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-hydroxypropyl]benzoic acid
PubChem CID68808240
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name4-[1-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-hydroxypropyl]benzoic acid
SMILESO=C(Nc1ccc2c(c1)CCC2)NC(CCO)c1ccc(C(=O)O)cc1
InChIInChI=1S/C20H22N2O4/c23-11-10-18(14-4-6-15(7-5-14)19(24)25)22-20(26)21-17-9-8-13-2-1-3-16(13)12-17/h4-9,12,18,23H,1-3,10-11H2,(H,24,25)(H2,21,22,26)
InChIKeyVPNPSVKEJIEBSY-UHFFFAOYSA-N
XLogP3.12
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[Cyclopentyl(ethyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid
CID 121469184
2-[4-[[N-(butylcarbamoyl)anilino]methyl]phenyl]benzoic acid
CID 162648120
2'-(Indan-5-ylcarbamoyl)-biphenyl-2-carboxylic acid
CID 1431339
2-{[4-(Propylcarbamoyl)phenyl]carbamoyl}isoindoline-5-carboxylic acid
CID 57509897
5-(hydroxymethyl)-N-[4-(propylcarbamoyl)phenyl]-1,3-dihydro-2H-isoindole-2-carboxamide
CID 57509899
3-(3,3-Diethylureido)-2-naphthoic Acid
CID 44220874
3-(3,3-Diphenylpropylcarbamoylamino)benzoic acid
CID 59729016
4-(2,3-dihydro-1H-inden-5-ylcarbamoyl)benzoic acid
CID 43386543
1-(2,3-dihydro-1H-inden-5-yl)-3-[[2-(hydroxymethyl)phenyl]methyl]urea
CID 52769010
4-[(2,3-dihydro-1H-inden-5-ylamino)methyl]benzoic acid
CID 62216411
4-[[4-Hydroxybutyl(phenylcarbamoyl)amino]methyl]benzoic acid
CID 145953730
4-[(2,3-dihydro-1H-inden-4-ylamino)methyl]benzoic acid
CID 172455080

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-hydroxypropyl]benzoic acid?
The IUPAC name of 4-[1-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-hydroxypropyl]benzoic acid (CID 68808240) is 4-[1-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-hydroxypropyl]benzoic acid.
What is the SMILES notation for 4-[1-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-hydroxypropyl]benzoic acid?
The canonical SMILES for 4-[1-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-hydroxypropyl]benzoic acid is O=C(Nc1ccc2c(c1)CCC2)NC(CCO)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[1-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-hydroxypropyl]benzoic acid?
The InChIKey is VPNPSVKEJIEBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c23-11-10-18(14-4-6-15(7-5-14)19(24)25)22-20(26)21-17-9-8-13-2-1-3-16(13)12-17/h4-9,12,18,23H,1-3,10-11H2,(H,24,25)(H2,21,22,26).
What are the key properties of 4-[1-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-hydroxypropyl]benzoic acid?
4-[1-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-hydroxypropyl]benzoic acid has a molecular weight of 354.41 g/mol, XLogP of 3.12, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-hydroxypropyl]benzoic acid is sourced from PubChem (CID 68808240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).