3-[2-[[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]amino]-4-methylphenyl]propanoic acid

C24H38N2O3 — CID 59444177

IUPAC3-[2-[[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]amino]-4-methylphenyl]propanoic acid
SMILESCCOC1CCC(C)(N2CCC(Nc3cc(C)ccc3CCC(=O)O)CC2)CC1
InChIInChI=1S/C24H38N2O3/c1-4-29-21-9-13-24(3,14-10-21)26-15-11-20(12-16-26)25-22-17-18(2)5-6-19(22)7-8-23(27)28/h5-6,17,20-21,25H,4,7-16H2,1-3H3,(H,27,28)
InChIKeyLFAXTGIQKJZHTP-UHFFFAOYSA-N
MW402.58 g/mol
LogP4.63
Rot. Bonds8

About 3-[2-[[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]amino]-4-methylphenyl]propanoic acid

3-[2-[[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]amino]-4-methylphenyl]propanoic acid (PubChem CID 59444177) has the molecular formula C24H38N2O3 and a molecular weight of 402.58 g/mol. Its IUPAC name is 3-[2-[[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]amino]-4-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]amino]-4-methylphenyl]propanoic acid
PubChem CID59444177
Molecular FormulaC24H38N2O3
Molecular Weight402.58 g/mol
Exact Mass402.29
IUPAC Name3-[2-[[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]amino]-4-methylphenyl]propanoic acid
SMILESCCOC1CCC(C)(N2CCC(Nc3cc(C)ccc3CCC(=O)O)CC2)CC1
InChIInChI=1S/C24H38N2O3/c1-4-29-21-9-13-24(3,14-10-21)26-15-11-20(12-16-26)25-22-17-18(2)5-6-19(22)7-8-23(27)28/h5-6,17,20-21,25H,4,7-16H2,1-3H3,(H,27,28)
InChIKeyLFAXTGIQKJZHTP-UHFFFAOYSA-N
XLogP4.63
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.58
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]amino]-4-methylphenyl]propanoic acid?
The IUPAC name of 3-[2-[[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]amino]-4-methylphenyl]propanoic acid (CID 59444177) is 3-[2-[[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]amino]-4-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[2-[[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]amino]-4-methylphenyl]propanoic acid?
The canonical SMILES for 3-[2-[[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]amino]-4-methylphenyl]propanoic acid is CCOC1CCC(C)(N2CCC(Nc3cc(C)ccc3CCC(=O)O)CC2)CC1.
What is the InChIKey of 3-[2-[[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]amino]-4-methylphenyl]propanoic acid?
The InChIKey is LFAXTGIQKJZHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N2O3/c1-4-29-21-9-13-24(3,14-10-21)26-15-11-20(12-16-26)25-22-17-18(2)5-6-19(22)7-8-23(27)28/h5-6,17,20-21,25H,4,7-16H2,1-3H3,(H,27,28).
What are the key properties of 3-[2-[[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]amino]-4-methylphenyl]propanoic acid?
3-[2-[[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]amino]-4-methylphenyl]propanoic acid has a molecular weight of 402.58 g/mol, XLogP of 4.63, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]amino]-4-methylphenyl]propanoic acid is sourced from PubChem (CID 59444177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).