2-[4-[2-(3-methylphenyl)ethylcarbamoylamino]phenyl]acetic acid

C18H20N2O3 — CID 108900747

IUPAC2-[4-[2-(3-methylphenyl)ethylcarbamoylamino]phenyl]acetic acid
SMILESCc1cccc(CCNC(=O)Nc2ccc(CC(=O)O)cc2)c1
InChIInChI=1S/C18H20N2O3/c1-13-3-2-4-14(11-13)9-10-19-18(23)20-16-7-5-15(6-8-16)12-17(21)22/h2-8,11H,9-10,12H2,1H3,(H,21,22)(H2,19,20,23)
InChIKeyYSMNTAVDEXTPHH-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.99
Rot. Bonds6

About 2-[4-[2-(3-methylphenyl)ethylcarbamoylamino]phenyl]acetic acid

2-[4-[2-(3-methylphenyl)ethylcarbamoylamino]phenyl]acetic acid (PubChem CID 108900747) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is 2-[4-[2-(3-methylphenyl)ethylcarbamoylamino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(3-methylphenyl)ethylcarbamoylamino]phenyl]acetic acid
PubChem CID108900747
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name2-[4-[2-(3-methylphenyl)ethylcarbamoylamino]phenyl]acetic acid
SMILESCc1cccc(CCNC(=O)Nc2ccc(CC(=O)O)cc2)c1
InChIInChI=1S/C18H20N2O3/c1-13-3-2-4-14(11-13)9-10-19-18(23)20-16-7-5-15(6-8-16)12-17(21)22/h2-8,11H,9-10,12H2,1H3,(H,21,22)(H2,19,20,23)
InChIKeyYSMNTAVDEXTPHH-UHFFFAOYSA-N
XLogP2.99
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 ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-anilinophenyl)-3-[2-(3-methylphenyl)ethyl]urea
CID 108900768
2-[4-[2-(3-bromophenyl)ethylcarbamoylamino]phenyl]acetic acid
CID 108901676
ethyl 4-[2-(3-methylphenyl)ethylcarbamoylamino]benzoate
CID 108900678
1-[2-(3-methylphenyl)ethyl]-3-(3,4,5-trihydroxyphenyl)urea
CID 108871999
1-[2-(3-methylphenyl)ethyl]-3-(4-piperidin-1-ylphenyl)urea
CID 108900783
2-[4-[(3-methylphenyl)carbamothioylamino]phenyl]acetic acid
CID 19649080
N'-(4-chlorophenyl)-N-[2-(3-methylphenyl)ethyl]oxamide
CID 60611333
1-[2-(3-methylphenyl)ethyl]-3-(6-methyl-2-pyridinyl)urea
CID 108900770
N-[4-[(3-methylphenyl)methylcarbamoylamino]phenyl]acetamide
CID 108898073
1-(3,4-dimethylphenyl)-3-(2-phenylethyl)urea
CID 6470547
1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-[2-(3-methylphenyl)ethyl]urea
CID 108873487
1-[2-(3-methylphenyl)ethyl]-3-(5-methyl-2-pyridinyl)urea
CID 108900857

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-methylphenyl)ethylcarbamoylamino]phenyl]acetic acid?
The IUPAC name of 2-[4-[2-(3-methylphenyl)ethylcarbamoylamino]phenyl]acetic acid (CID 108900747) is 2-[4-[2-(3-methylphenyl)ethylcarbamoylamino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[2-(3-methylphenyl)ethylcarbamoylamino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[2-(3-methylphenyl)ethylcarbamoylamino]phenyl]acetic acid is Cc1cccc(CCNC(=O)Nc2ccc(CC(=O)O)cc2)c1.
What is the InChIKey of 2-[4-[2-(3-methylphenyl)ethylcarbamoylamino]phenyl]acetic acid?
The InChIKey is YSMNTAVDEXTPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-13-3-2-4-14(11-13)9-10-19-18(23)20-16-7-5-15(6-8-16)12-17(21)22/h2-8,11H,9-10,12H2,1H3,(H,21,22)(H2,19,20,23).
What are the key properties of 2-[4-[2-(3-methylphenyl)ethylcarbamoylamino]phenyl]acetic acid?
2-[4-[2-(3-methylphenyl)ethylcarbamoylamino]phenyl]acetic acid has a molecular weight of 312.37 g/mol, XLogP of 2.99, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3-methylphenyl)ethylcarbamoylamino]phenyl]acetic acid is sourced from PubChem (CID 108900747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).