4-[[[2-(4-tert-butylphenyl)-2-hydroxyethyl]carbamoylamino]methyl]benzoic acid

C21H26N2O4 — CID 122021116

IUPAC4-[[[2-(4-tert-butylphenyl)-2-hydroxyethyl]carbamoylamino]methyl]benzoic acid
SMILESCC(C)(C)c1ccc(C(O)CNC(=O)NCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C21H26N2O4/c1-21(2,3)17-10-8-15(9-11-17)18(24)13-23-20(27)22-12-14-4-6-16(7-5-14)19(25)26/h4-11,18,24H,12-13H2,1-3H3,(H,25,26)(H2,22,23,27)
InChIKeyKHEFHZOFFPRVSU-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.22
Rot. Bonds6

About 4-[[[2-(4-tert-butylphenyl)-2-hydroxyethyl]carbamoylamino]methyl]benzoic acid

4-[[[2-(4-tert-butylphenyl)-2-hydroxyethyl]carbamoylamino]methyl]benzoic acid (PubChem CID 122021116) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is 4-[[[2-(4-tert-butylphenyl)-2-hydroxyethyl]carbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-(4-tert-butylphenyl)-2-hydroxyethyl]carbamoylamino]methyl]benzoic acid
PubChem CID122021116
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name4-[[[2-(4-tert-butylphenyl)-2-hydroxyethyl]carbamoylamino]methyl]benzoic acid
SMILESCC(C)(C)c1ccc(C(O)CNC(=O)NCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C21H26N2O4/c1-21(2,3)17-10-8-15(9-11-17)18(24)13-23-20(27)22-12-14-4-6-16(7-5-14)19(25)26/h4-11,18,24H,12-13H2,1-3H3,(H,25,26)(H2,22,23,27)
InChIKeyKHEFHZOFFPRVSU-UHFFFAOYSA-N
XLogP3.22
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze 4-[[[2-(4-tert-butylphenyl)-2-hydroxyethyl]carbamoylamino]methyl]benzoic acid with MolForge

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Related Compounds

1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethylurea
CID 111422305
1-benzyl-3-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]urea
CID 56765522
4-[[(3,3,3-trifluoro-2-hydroxypropyl)carbamoylamino]methyl]benzoic acid
CID 122019652
4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965
1-benzyl-3-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]urea
CID 97417039
3-[[[2-(4-tert-butylphenyl)-2-hydroxyethyl]amino]methyl]benzoic acid
CID 122031405
1-amino-N-[2-(4-tert-butylphenyl)-2-hydroxyethyl]cyclopropane-1-carboxamide
CID 119792619
4-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid
CID 23586222
1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]urea
CID 110895643
1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[[4-(methoxymethyl)phenyl]methyl]urea
CID 110893336
4-[(3-methylbutylcarbamoylamino)methyl]benzoic acid
CID 61184226
4-[[(3-hydroxy-2,2,3-trimethylbutyl)carbamoylamino]methyl]benzoic acid
CID 122016856

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(4-tert-butylphenyl)-2-hydroxyethyl]carbamoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-(4-tert-butylphenyl)-2-hydroxyethyl]carbamoylamino]methyl]benzoic acid (CID 122021116) is 4-[[[2-(4-tert-butylphenyl)-2-hydroxyethyl]carbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-(4-tert-butylphenyl)-2-hydroxyethyl]carbamoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-(4-tert-butylphenyl)-2-hydroxyethyl]carbamoylamino]methyl]benzoic acid is CC(C)(C)c1ccc(C(O)CNC(=O)NCc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[[2-(4-tert-butylphenyl)-2-hydroxyethyl]carbamoylamino]methyl]benzoic acid?
The InChIKey is KHEFHZOFFPRVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-21(2,3)17-10-8-15(9-11-17)18(24)13-23-20(27)22-12-14-4-6-16(7-5-14)19(25)26/h4-11,18,24H,12-13H2,1-3H3,(H,25,26)(H2,22,23,27).
What are the key properties of 4-[[[2-(4-tert-butylphenyl)-2-hydroxyethyl]carbamoylamino]methyl]benzoic acid?
4-[[[2-(4-tert-butylphenyl)-2-hydroxyethyl]carbamoylamino]methyl]benzoic acid has a molecular weight of 370.45 g/mol, XLogP of 3.22, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(4-tert-butylphenyl)-2-hydroxyethyl]carbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 122021116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).