4-[[[3-hydroxypropyl(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]amino]methyl]benzoic acid

C22H26N2O4 — CID 122020246

IUPAC4-[[[3-hydroxypropyl(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)N(CCCO)C2CCCc3ccccc32)cc1
InChIInChI=1S/C22H26N2O4/c25-14-4-13-24(20-8-3-6-17-5-1-2-7-19(17)20)22(28)23-15-16-9-11-18(12-10-16)21(26)27/h1-2,5,7,9-12,20,25H,3-4,6,8,13-15H2,(H,23,28)(H,26,27)
InChIKeyPWWYEZLAVZDLFA-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.36
Rot. Bonds7

About 4-[[[3-hydroxypropyl(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]amino]methyl]benzoic acid

4-[[[3-hydroxypropyl(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]amino]methyl]benzoic acid (PubChem CID 122020246) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is 4-[[[3-hydroxypropyl(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[3-hydroxypropyl(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]amino]methyl]benzoic acid
PubChem CID122020246
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name4-[[[3-hydroxypropyl(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)N(CCCO)C2CCCc3ccccc32)cc1
InChIInChI=1S/C22H26N2O4/c25-14-4-13-24(20-8-3-6-17-5-1-2-7-19(17)20)22(28)23-15-16-9-11-18(12-10-16)21(26)27/h1-2,5,7,9-12,20,25H,3-4,6,8,13-15H2,(H,23,28)(H,26,27)
InChIKeyPWWYEZLAVZDLFA-UHFFFAOYSA-N
XLogP3.36
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-benzyl-1-(2,3-dihydro-1H-inden-1-yl)-1-(2-hydroxyethyl)urea
CID 111383072
1-(2-hydroxyethyl)-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(thiophen-3-ylmethyl)urea
CID 97083678
1-(2,3-dihydro-1H-inden-1-yl)-1-(3-hydroxypropyl)-3-(2-phenylethyl)urea
CID 111383096
1-(3-hydroxypropyl)-3-(2-morpholin-4-ylethyl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
CID 71857909
1-(3-hydroxypropyl)-3-(2-morpholin-4-ylethyl)-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 96536191
1-(3-hydroxypropyl)-3-[(1-methylimidazol-2-yl)methyl]-1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 97075881
4-[[[cyclopropyl(4-hydroxybutyl)carbamoyl]amino]methyl]benzoic acid
CID 122020291
4-[[2-hydroxyethyl(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]amino]butanoic acid
CID 122022296
1-(2,3-dihydro-1H-inden-1-yl)-1-(3-hydroxypropyl)-3-phenylurea
CID 111347470
1-(2-hydroxyethyl)-3-(pyridin-2-ylmethyl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
CID 111793383
1-[(1R)-2,3-dihydro-1H-inden-1-yl]-1-(3-hydroxypropyl)-3-[(2-methylfuran-3-yl)methyl]urea
CID 97034829
1-[(1R)-2,3-dihydro-1H-inden-1-yl]-1-(3-hydroxypropyl)-3-[(6-methyl-2-pyridinyl)methyl]urea
CID 97034691

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-hydroxypropyl(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[3-hydroxypropyl(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]amino]methyl]benzoic acid (CID 122020246) is 4-[[[3-hydroxypropyl(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[3-hydroxypropyl(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[3-hydroxypropyl(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)N(CCCO)C2CCCc3ccccc32)cc1.
What is the InChIKey of 4-[[[3-hydroxypropyl(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]amino]methyl]benzoic acid?
The InChIKey is PWWYEZLAVZDLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c25-14-4-13-24(20-8-3-6-17-5-1-2-7-19(17)20)22(28)23-15-16-9-11-18(12-10-16)21(26)27/h1-2,5,7,9-12,20,25H,3-4,6,8,13-15H2,(H,23,28)(H,26,27).
What are the key properties of 4-[[[3-hydroxypropyl(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]amino]methyl]benzoic acid?
4-[[[3-hydroxypropyl(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]amino]methyl]benzoic acid has a molecular weight of 382.46 g/mol, XLogP of 3.36, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-hydroxypropyl(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 122020246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).