4-[[2-(2-methylphenyl)ethylcarbamoylamino]methyl]benzoic acid

C18H20N2O3 — CID 108899701

IUPAC4-[[2-(2-methylphenyl)ethylcarbamoylamino]methyl]benzoic acid
SMILESCc1ccccc1CCNC(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H20N2O3/c1-13-4-2-3-5-15(13)10-11-19-18(23)20-12-14-6-8-16(9-7-14)17(21)22/h2-9H,10-12H2,1H3,(H,21,22)(H2,19,20,23)
InChIKeyHYDILABIKWDHLU-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.74
Rot. Bonds6

About 4-[[2-(2-methylphenyl)ethylcarbamoylamino]methyl]benzoic acid

4-[[2-(2-methylphenyl)ethylcarbamoylamino]methyl]benzoic acid (PubChem CID 108899701) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is 4-[[2-(2-methylphenyl)ethylcarbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-(2-methylphenyl)ethylcarbamoylamino]methyl]benzoic acid
PubChem CID108899701
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name4-[[2-(2-methylphenyl)ethylcarbamoylamino]methyl]benzoic acid
SMILESCc1ccccc1CCNC(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H20N2O3/c1-13-4-2-3-5-15(13)10-11-19-18(23)20-12-14-6-8-16(9-7-14)17(21)22/h2-9H,10-12H2,1H3,(H,21,22)(H2,19,20,23)
InChIKeyHYDILABIKWDHLU-UHFFFAOYSA-N
XLogP2.74
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965
4-(acetamidomethyl)-N-[2-(2-methylphenyl)ethyl]benzamide
CID 18195087
4-[2-[3-(2-methylphenyl)propanoylamino]ethyl]benzoic acid
CID 119168685
1-(3-hydroxypropyl)-3-[2-(2-methylphenyl)ethyl]urea
CID 38155486
4-[[(2-methylphenyl)methylamino]methyl]benzoic acid
CID 3471032
1-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-3-[2-(2-methylphenyl)ethyl]urea
CID 166214760
4-[[(2-methylphenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 6459710
4-[[3-(3-methyl-2-pyridinyl)propylcarbamoylamino]methyl]benzoic acid
CID 122016401
1-[(2-methylphenyl)methyl]-3-[(4-methylphenyl)methyl]urea
CID 47133695
1-[2-(2-fluorophenyl)ethyl]-3-[(4-methylphenyl)methyl]urea
CID 51290890
1-[2-(2-bromophenyl)ethyl]-3-[2-(2-methylphenyl)ethyl]urea
CID 52797116
1-(hydroxymethyl)-N-[2-(2-methylphenyl)ethyl]cyclopropane-1-carboxamide
CID 115182408

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-methylphenyl)ethylcarbamoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[2-(2-methylphenyl)ethylcarbamoylamino]methyl]benzoic acid (CID 108899701) is 4-[[2-(2-methylphenyl)ethylcarbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-(2-methylphenyl)ethylcarbamoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[2-(2-methylphenyl)ethylcarbamoylamino]methyl]benzoic acid is Cc1ccccc1CCNC(=O)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-(2-methylphenyl)ethylcarbamoylamino]methyl]benzoic acid?
The InChIKey is HYDILABIKWDHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-13-4-2-3-5-15(13)10-11-19-18(23)20-12-14-6-8-16(9-7-14)17(21)22/h2-9H,10-12H2,1H3,(H,21,22)(H2,19,20,23).
What are the key properties of 4-[[2-(2-methylphenyl)ethylcarbamoylamino]methyl]benzoic acid?
4-[[2-(2-methylphenyl)ethylcarbamoylamino]methyl]benzoic acid has a molecular weight of 312.37 g/mol, XLogP of 2.74, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-methylphenyl)ethylcarbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 108899701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).