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

C18H18N2O4 — CID 108874416

IUPAC3-[[3-(4-methylphenyl)-3-oxopropyl]carbamoylamino]benzoic acid
SMILESCc1ccc(C(=O)CCNC(=O)Nc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C18H18N2O4/c1-12-5-7-13(8-6-12)16(21)9-10-19-18(24)20-15-4-2-3-14(11-15)17(22)23/h2-8,11H,9-10H2,1H3,(H,22,23)(H2,19,20,24)
InChIKeyLUIWCJPVNILMLP-UHFFFAOYSA-N
MW326.35 g/mol
LogP3.09
Rot. Bonds6

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

3-[[3-(4-methylphenyl)-3-oxopropyl]carbamoylamino]benzoic acid (PubChem CID 108874416) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is 3-[[3-(4-methylphenyl)-3-oxopropyl]carbamoylamino]benzoic acid.

Molecular Properties

Compound Name3-[[3-(4-methylphenyl)-3-oxopropyl]carbamoylamino]benzoic acid
PubChem CID108874416
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name3-[[3-(4-methylphenyl)-3-oxopropyl]carbamoylamino]benzoic acid
SMILESCc1ccc(C(=O)CCNC(=O)Nc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C18H18N2O4/c1-12-5-7-13(8-6-12)16(21)9-10-19-18(24)20-15-4-2-3-14(11-15)17(22)23/h2-8,11H,9-10H2,1H3,(H,22,23)(H2,19,20,24)
InChIKeyLUIWCJPVNILMLP-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-(3-hydroxyphenyl)-3-[3-(4-methylphenyl)-3-oxopropyl]urea
CID 108874418
4-[[3-(4-methylphenyl)-3-oxopropyl]carbamoylamino]benzoic acid
CID 108874435
1-(3-fluorophenyl)-3-[3-(4-methylphenyl)-3-oxopropyl]urea
CID 108874691
3-[3-(methylamino)propylcarbamoylamino]benzoic acid
CID 61404161
1-(4-chlorophenyl)-3-[3-(4-methylphenyl)-3-oxopropyl]urea
CID 108874536
1-(2,6-diethylphenyl)-3-[3-(4-methylphenyl)-3-oxopropyl]urea
CID 108874505
3-[2-(methanesulfonamido)ethylcarbamoylamino]benzoic acid
CID 61192316
3-[(2,5-dimethylphenyl)carbamoylamino]benzoic acid
CID 61193250
3-[(2,4-dimethylphenoxy)methylcarbamoylamino]benzoic acid
CID 108870540
tert-butyl N-[3-[3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]anilino]-3-oxopropyl]carbamate
CID 108920034
1-(3-chloro-2-methylphenyl)-3-[3-(4-methylphenyl)-3-oxopropyl]urea
CID 108874436
3-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid
CID 62523742

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-methylphenyl)-3-oxopropyl]carbamoylamino]benzoic acid?
The IUPAC name of 3-[[3-(4-methylphenyl)-3-oxopropyl]carbamoylamino]benzoic acid (CID 108874416) is 3-[[3-(4-methylphenyl)-3-oxopropyl]carbamoylamino]benzoic acid.
What is the SMILES notation for 3-[[3-(4-methylphenyl)-3-oxopropyl]carbamoylamino]benzoic acid?
The canonical SMILES for 3-[[3-(4-methylphenyl)-3-oxopropyl]carbamoylamino]benzoic acid is Cc1ccc(C(=O)CCNC(=O)Nc2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[[3-(4-methylphenyl)-3-oxopropyl]carbamoylamino]benzoic acid?
The InChIKey is LUIWCJPVNILMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-12-5-7-13(8-6-12)16(21)9-10-19-18(24)20-15-4-2-3-14(11-15)17(22)23/h2-8,11H,9-10H2,1H3,(H,22,23)(H2,19,20,24).
What are the key properties of 3-[[3-(4-methylphenyl)-3-oxopropyl]carbamoylamino]benzoic acid?
3-[[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 3-[[3-(4-methylphenyl)-3-oxopropyl]carbamoylamino]benzoic acid is sourced from PubChem (CID 108874416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).