4-[[3-(4-methylphenyl)-3-oxopropyl]carbamoylamino]benzoic acid

C18H18N2O4 — CID 108874435

IUPAC4-[[3-(4-methylphenyl)-3-oxopropyl]carbamoylamino]benzoic acid
SMILESCc1ccc(C(=O)CCNC(=O)Nc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C18H18N2O4/c1-12-2-4-13(5-3-12)16(21)10-11-19-18(24)20-15-8-6-14(7-9-15)17(22)23/h2-9H,10-11H2,1H3,(H,22,23)(H2,19,20,24)
InChIKeyKKZFHGIZAXKJGG-UHFFFAOYSA-N
MW326.35 g/mol
LogP3.09
Rot. Bonds6

About 4-[[3-(4-methylphenyl)-3-oxopropyl]carbamoylamino]benzoic acid

4-[[3-(4-methylphenyl)-3-oxopropyl]carbamoylamino]benzoic acid (PubChem CID 108874435) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is 4-[[3-(4-methylphenyl)-3-oxopropyl]carbamoylamino]benzoic acid.

Molecular Properties

Compound Name4-[[3-(4-methylphenyl)-3-oxopropyl]carbamoylamino]benzoic acid
PubChem CID108874435
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name4-[[3-(4-methylphenyl)-3-oxopropyl]carbamoylamino]benzoic acid
SMILESCc1ccc(C(=O)CCNC(=O)Nc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C18H18N2O4/c1-12-2-4-13(5-3-12)16(21)10-11-19-18(24)20-15-8-6-14(7-9-15)17(22)23/h2-9H,10-11H2,1H3,(H,22,23)(H2,19,20,24)
InChIKeyKKZFHGIZAXKJGG-UHFFFAOYSA-N
XLogP3.09
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chlorophenyl)-3-[3-(4-methylphenyl)-3-oxopropyl]urea
CID 108874536
3-[[3-(4-methylphenyl)-3-oxopropyl]carbamoylamino]benzoic acid
CID 108874416
4-(3-oxobutylcarbamoylamino)benzoic acid
CID 108894964
1-(3-hydroxyphenyl)-3-[3-(4-methylphenyl)-3-oxopropyl]urea
CID 108874418
1-(3-fluorophenyl)-3-[3-(4-methylphenyl)-3-oxopropyl]urea
CID 108874691
4-(2-methylsulfinylethylcarbamoylamino)benzoic acid
CID 113480280
1-(2,6-diethylphenyl)-3-[3-(4-methylphenyl)-3-oxopropyl]urea
CID 108874505
1-(4-chloro-3-nitrophenyl)-3-[3-(4-methylphenyl)-3-oxopropyl]urea
CID 108874513
1-(1-hydroxy-2-methylpropan-2-yl)-3-[3-(4-methylphenyl)-3-oxopropyl]urea
CID 108874734
4-(2-methylsulfonylethylcarbamoylamino)benzoic acid
CID 61206132
1-[2-(methylamino)ethyl]-3-(4-methylphenyl)urea
CID 62659113
4-(3-chloropropylcarbamoylamino)benzoic acid
CID 127562069

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-methylphenyl)-3-oxopropyl]carbamoylamino]benzoic acid?
The IUPAC name of 4-[[3-(4-methylphenyl)-3-oxopropyl]carbamoylamino]benzoic acid (CID 108874435) is 4-[[3-(4-methylphenyl)-3-oxopropyl]carbamoylamino]benzoic acid.
What is the SMILES notation for 4-[[3-(4-methylphenyl)-3-oxopropyl]carbamoylamino]benzoic acid?
The canonical SMILES for 4-[[3-(4-methylphenyl)-3-oxopropyl]carbamoylamino]benzoic acid is Cc1ccc(C(=O)CCNC(=O)Nc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[3-(4-methylphenyl)-3-oxopropyl]carbamoylamino]benzoic acid?
The InChIKey is KKZFHGIZAXKJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-12-2-4-13(5-3-12)16(21)10-11-19-18(24)20-15-8-6-14(7-9-15)17(22)23/h2-9H,10-11H2,1H3,(H,22,23)(H2,19,20,24).
What are the key properties of 4-[[3-(4-methylphenyl)-3-oxopropyl]carbamoylamino]benzoic acid?
4-[[3-(4-methylphenyl)-3-oxopropyl]carbamoylamino]benzoic acid has a molecular weight of 326.35 g/mol, XLogP of 3.09, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-methylphenyl)-3-oxopropyl]carbamoylamino]benzoic acid is sourced from PubChem (CID 108874435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).