2-[(3R,4S)-1-(cyclohexanecarbonyl)-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid

C23H34N2O3 — CID 28960117

IUPAC2-[(3R,4S)-1-(cyclohexanecarbonyl)-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid
SMILESCN(CC[C@H]1CN(C(=O)C2CCCCC2)CC[C@H]1CC(=O)O)c1ccccc1
InChIInChI=1S/C23H34N2O3/c1-24(21-10-6-3-7-11-21)14-12-20-17-25(15-13-19(20)16-22(26)27)23(28)18-8-4-2-5-9-18/h3,6-7,10-11,18-20H,2,4-5,8-9,12-17H2,1H3,(H,26,27)/t19-,20-/m0/s1
InChIKeyIDJQPXGWCZFISJ-PMACEKPBSA-N
MW386.54 g/mol
LogP4.03
Rot. Bonds7

About 2-[(3R,4S)-1-(cyclohexanecarbonyl)-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid

2-[(3R,4S)-1-(cyclohexanecarbonyl)-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid (PubChem CID 28960117) has the molecular formula C23H34N2O3 and a molecular weight of 386.54 g/mol. Its IUPAC name is 2-[(3R,4S)-1-(cyclohexanecarbonyl)-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-1-(cyclohexanecarbonyl)-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid
PubChem CID28960117
Molecular FormulaC23H34N2O3
Molecular Weight386.54 g/mol
Exact Mass386.26
IUPAC Name2-[(3R,4S)-1-(cyclohexanecarbonyl)-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid
SMILESCN(CC[C@H]1CN(C(=O)C2CCCCC2)CC[C@H]1CC(=O)O)c1ccccc1
InChIInChI=1S/C23H34N2O3/c1-24(21-10-6-3-7-11-21)14-12-20-17-25(15-13-19(20)16-22(26)27)23(28)18-8-4-2-5-9-18/h3,6-7,10-11,18-20H,2,4-5,8-9,12-17H2,1H3,(H,26,27)/t19-,20-/m0/s1
InChIKeyIDJQPXGWCZFISJ-PMACEKPBSA-N
XLogP4.03
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(3R,4S)-1-(cyclohexanecarbonyl)-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid with MolForge

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Related Compounds

2-[(3S,4S)-1-(cyclobutanecarbonyl)-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid
CID 163136790
2-[1-acetyl-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid
CID 74419182
2-[1-(cyclohexanecarbonyl)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]piperidin-4-yl]acetic acid
CID 74576718
2-[1-(3,3-dimethylbutanoyl)-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid
CID 74577053
2-[3-[2-(N-methylanilino)ethyl]-1-(2-phenoxyacetyl)piperidin-4-yl]acetic acid
CID 74577054
2-[1-(cyclobutanecarbonyl)-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]piperidin-4-yl]acetic acid
CID 74418927
2-[(3S,4S)-1-[2-(4-methoxyphenyl)acetyl]-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid
CID 163021146
2-[1-benzoyl-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]piperidin-4-yl]acetic acid
CID 74576720
2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid
CID 25313090
2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(phenylcarbamoyl)piperidin-4-yl]acetic acid
CID 28959550
2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-(cyclohexanecarbonyl)piperidin-4-yl]acetic acid
CID 125418732
2-[1-(cyclobutanecarbonyl)-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
CID 74419124

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-(cyclohexanecarbonyl)-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-1-(cyclohexanecarbonyl)-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid (CID 28960117) is 2-[(3R,4S)-1-(cyclohexanecarbonyl)-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-1-(cyclohexanecarbonyl)-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-1-(cyclohexanecarbonyl)-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid is CN(CC[C@H]1CN(C(=O)C2CCCCC2)CC[C@H]1CC(=O)O)c1ccccc1.
What is the InChIKey of 2-[(3R,4S)-1-(cyclohexanecarbonyl)-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid?
The InChIKey is IDJQPXGWCZFISJ-PMACEKPBSA-N. The full InChI is InChI=1S/C23H34N2O3/c1-24(21-10-6-3-7-11-21)14-12-20-17-25(15-13-19(20)16-22(26)27)23(28)18-8-4-2-5-9-18/h3,6-7,10-11,18-20H,2,4-5,8-9,12-17H2,1H3,(H,26,27)/t19-,20-/m0/s1.
What are the key properties of 2-[(3R,4S)-1-(cyclohexanecarbonyl)-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid?
2-[(3R,4S)-1-(cyclohexanecarbonyl)-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid has a molecular weight of 386.54 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-(cyclohexanecarbonyl)-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 28960117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).