2-[1-[2-[4-(2,4,6-trimethylanilino)piperidin-1-yl]ethyl]cyclohexyl]propanoic acid

C25H40N2O2 — CID 67183461

IUPAC2-[1-[2-[4-(2,4,6-trimethylanilino)piperidin-1-yl]ethyl]cyclohexyl]propanoic acid
SMILESCc1cc(C)c(NC2CCN(CCC3(C(C)C(=O)O)CCCCC3)CC2)c(C)c1
InChIInChI=1S/C25H40N2O2/c1-18-16-19(2)23(20(3)17-18)26-22-8-13-27(14-9-22)15-12-25(21(4)24(28)29)10-6-5-7-11-25/h16-17,21-22,26H,5-15H2,1-4H3,(H,28,29)
InChIKeyCGULMECUKVPMSW-UHFFFAOYSA-N
MW400.61 g/mol
LogP5.55
Rot. Bonds7

About 2-[1-[2-[4-(2,4,6-trimethylanilino)piperidin-1-yl]ethyl]cyclohexyl]propanoic acid

2-[1-[2-[4-(2,4,6-trimethylanilino)piperidin-1-yl]ethyl]cyclohexyl]propanoic acid (PubChem CID 67183461) has the molecular formula C25H40N2O2 and a molecular weight of 400.61 g/mol. Its IUPAC name is 2-[1-[2-[4-(2,4,6-trimethylanilino)piperidin-1-yl]ethyl]cyclohexyl]propanoic acid.

Molecular Properties

Compound Name2-[1-[2-[4-(2,4,6-trimethylanilino)piperidin-1-yl]ethyl]cyclohexyl]propanoic acid
PubChem CID67183461
Molecular FormulaC25H40N2O2
Molecular Weight400.61 g/mol
Exact Mass400.31
IUPAC Name2-[1-[2-[4-(2,4,6-trimethylanilino)piperidin-1-yl]ethyl]cyclohexyl]propanoic acid
SMILESCc1cc(C)c(NC2CCN(CCC3(C(C)C(=O)O)CCCCC3)CC2)c(C)c1
InChIInChI=1S/C25H40N2O2/c1-18-16-19(2)23(20(3)17-18)26-22-8-13-27(14-9-22)15-12-25(21(4)24(28)29)10-6-5-7-11-25/h16-17,21-22,26H,5-15H2,1-4H3,(H,28,29)
InChIKeyCGULMECUKVPMSW-UHFFFAOYSA-N
XLogP5.55
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.61
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-ethyl-N-(2,4,6-trimethylphenyl)piperidin-4-amine
CID 54861532
4-(2,4,6-trimethylanilino)piperidine-1-carboxylate
CID 23109910
N-(2,4,6-trimethylphenyl)cycloheptanamine
CID 63448201
1-[2-[4-[(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexane-1-carbaldehyde
CID 89217716
2-[1-[2-[4-(4-methylanilino)piperidin-1-yl]ethyl]cyclohexyl]ethanol
CID 59714995
3-[2-[1-[2-[4-[(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]ethyl]furan-2-carboxylic acid
CID 91590904
3-piperidin-1-yl-N-(2,4,6-trimethylphenyl)propanamide
CID 683819
3-(4-methylpiperidin-1-yl)-N-(2,4,6-trimethylphenyl)propanamide
CID 109014565
N-(3,5-dimethylphenyl)-1-propylazepan-4-amine
CID 65073149
4-(azepan-1-yl)-N-(2,4,6-trimethylphenyl)butanamide
CID 3078502
2-(cyclohexylamino)-3-fluoro-5-methylbenzoic acid;ethane;methanol;2-methylbutane
CID 145492320
3,5-dimethyl-2-[(1-methylcyclopentyl)carbamoylamino]benzoic acid
CID 64687474

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[4-(2,4,6-trimethylanilino)piperidin-1-yl]ethyl]cyclohexyl]propanoic acid?
The IUPAC name of 2-[1-[2-[4-(2,4,6-trimethylanilino)piperidin-1-yl]ethyl]cyclohexyl]propanoic acid (CID 67183461) is 2-[1-[2-[4-(2,4,6-trimethylanilino)piperidin-1-yl]ethyl]cyclohexyl]propanoic acid.
What is the SMILES notation for 2-[1-[2-[4-(2,4,6-trimethylanilino)piperidin-1-yl]ethyl]cyclohexyl]propanoic acid?
The canonical SMILES for 2-[1-[2-[4-(2,4,6-trimethylanilino)piperidin-1-yl]ethyl]cyclohexyl]propanoic acid is Cc1cc(C)c(NC2CCN(CCC3(C(C)C(=O)O)CCCCC3)CC2)c(C)c1.
What is the InChIKey of 2-[1-[2-[4-(2,4,6-trimethylanilino)piperidin-1-yl]ethyl]cyclohexyl]propanoic acid?
The InChIKey is CGULMECUKVPMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N2O2/c1-18-16-19(2)23(20(3)17-18)26-22-8-13-27(14-9-22)15-12-25(21(4)24(28)29)10-6-5-7-11-25/h16-17,21-22,26H,5-15H2,1-4H3,(H,28,29).
What are the key properties of 2-[1-[2-[4-(2,4,6-trimethylanilino)piperidin-1-yl]ethyl]cyclohexyl]propanoic acid?
2-[1-[2-[4-(2,4,6-trimethylanilino)piperidin-1-yl]ethyl]cyclohexyl]propanoic acid has a molecular weight of 400.61 g/mol, XLogP of 5.55, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[4-(2,4,6-trimethylanilino)piperidin-1-yl]ethyl]cyclohexyl]propanoic acid is sourced from PubChem (CID 67183461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).