3-[[4-[cyclohexyl(methyl)carbamoyl]anilino]methyl]benzoic acid

C22H26N2O3 — CID 122034036

IUPAC3-[[4-[cyclohexyl(methyl)carbamoyl]anilino]methyl]benzoic acid
SMILESCN(C(=O)c1ccc(NCc2cccc(C(=O)O)c2)cc1)C1CCCCC1
InChIInChI=1S/C22H26N2O3/c1-24(20-8-3-2-4-9-20)21(25)17-10-12-19(13-11-17)23-15-16-6-5-7-18(14-16)22(26)27/h5-7,10-14,20,23H,2-4,8-9,15H2,1H3,(H,26,27)
InChIKeyBDGWIZBWVQYNDD-UHFFFAOYSA-N
MW366.46 g/mol
LogP4.40
Rot. Bonds6

About 3-[[4-[cyclohexyl(methyl)carbamoyl]anilino]methyl]benzoic acid

3-[[4-[cyclohexyl(methyl)carbamoyl]anilino]methyl]benzoic acid (PubChem CID 122034036) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 3-[[4-[cyclohexyl(methyl)carbamoyl]anilino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[cyclohexyl(methyl)carbamoyl]anilino]methyl]benzoic acid
PubChem CID122034036
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name3-[[4-[cyclohexyl(methyl)carbamoyl]anilino]methyl]benzoic acid
SMILESCN(C(=O)c1ccc(NCc2cccc(C(=O)O)c2)cc1)C1CCCCC1
InChIInChI=1S/C22H26N2O3/c1-24(20-8-3-2-4-9-20)21(25)17-10-12-19(13-11-17)23-15-16-6-5-7-18(14-16)22(26)27/h5-7,10-14,20,23H,2-4,8-9,15H2,1H3,(H,26,27)
InChIKeyBDGWIZBWVQYNDD-UHFFFAOYSA-N
XLogP4.40
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 70929086
3-(chloromethyl)-N-cyclohexyl-N-methylbenzamide
CID 10611761
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CID 61202979
3-(2-amino-2-sulfanylideneethyl)-N-cyclohexyl-N-methylbenzamide
CID 82179274
3-[(cyclohexanecarbonylamino)methyl]benzoic acid
CID 60895668
3-[[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123109697
3-[[4-(carboxymethyl)anilino]methyl]benzoic acid
CID 82095805
3-[[4-(2-piperidin-1-ylethyl)anilino]methyl]benzoic acid
CID 122029535
4-(benzenesulfonamido)-N-cyclohexyl-N-methylbenzamide
CID 28567343
3-[[(1-cycloheptyl-2-methylpropan-2-yl)amino]methyl]benzoic acid
CID 122033239
3-[[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]methyl]benzoic acid
CID 122033836
3-[(cyclohexylcarbamoylamino)methyl]benzoic acid
CID 60894600

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[cyclohexyl(methyl)carbamoyl]anilino]methyl]benzoic acid?
The IUPAC name of 3-[[4-[cyclohexyl(methyl)carbamoyl]anilino]methyl]benzoic acid (CID 122034036) is 3-[[4-[cyclohexyl(methyl)carbamoyl]anilino]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-[cyclohexyl(methyl)carbamoyl]anilino]methyl]benzoic acid?
The canonical SMILES for 3-[[4-[cyclohexyl(methyl)carbamoyl]anilino]methyl]benzoic acid is CN(C(=O)c1ccc(NCc2cccc(C(=O)O)c2)cc1)C1CCCCC1.
What is the InChIKey of 3-[[4-[cyclohexyl(methyl)carbamoyl]anilino]methyl]benzoic acid?
The InChIKey is BDGWIZBWVQYNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-24(20-8-3-2-4-9-20)21(25)17-10-12-19(13-11-17)23-15-16-6-5-7-18(14-16)22(26)27/h5-7,10-14,20,23H,2-4,8-9,15H2,1H3,(H,26,27).
What are the key properties of 3-[[4-[cyclohexyl(methyl)carbamoyl]anilino]methyl]benzoic acid?
3-[[4-[cyclohexyl(methyl)carbamoyl]anilino]methyl]benzoic acid has a molecular weight of 366.46 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[cyclohexyl(methyl)carbamoyl]anilino]methyl]benzoic acid is sourced from PubChem (CID 122034036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).