trans-(1S,3R)-1-ethoxy-3-methyl-N-[4-[2-[(2S)-2-methylpiperidin-1-yl]ethoxy]phenyl]cyclohexane-1-carboxamide

C24H38N2O3 — CID 100732660

About trans-(1S,3R)-1-ethoxy-3-methyl-N-[4-[2-[(2S)-2-methylpiperidin-1-yl]ethoxy]phenyl]cyclohexane-1-carboxamide

trans-(1S,3R)-1-ethoxy-3-methyl-N-[4-[2-[(2S)-2-methylpiperidin-1-yl]ethoxy]phenyl]cyclohexane-1-carboxamide (PubChem CID 100732660) has the molecular formula C24H38N2O3 and a molecular weight of 402.58 g/mol. Its IUPAC name is trans-(1S,3R)-1-ethoxy-3-methyl-N-[4-[2-[(2S)-2-methylpiperidin-1-yl]ethoxy]phenyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1S,3R)-1-ethoxy-3-methyl-N-[4-[2-[(2S)-2-methylpiperidin-1-yl]ethoxy]phenyl]cyclohexane-1-carboxamide
• PubChem CID: 100732660
• Molecular Formula: C24H38N2O3
• Molecular Weight: 402.58 g/mol
• Exact Mass: 402.29
• IUPAC Name: trans-(1S,3R)-1-ethoxy-3-methyl-N-[4-[2-[(2S)-2-methylpiperidin-1-yl]ethoxy]phenyl]cyclohexane-1-carboxamide
• SMILES: CCO[C@@]1(C(=O)Nc2ccc(OCCN3CCCC[C@@H]3C)cc2)CCC[C@@H](C)C1
• InChI: InChI=1S/C24H38N2O3/c1-4-29-24(14-7-8-19(2)18-24)23(27)25-21-10-12-22(13-11-21)28-17-16-26-15-6-5-9-20(26)3/h10-13,19-20H,4-9,14-18H2,1-3H3,(H,25,27)/t19-,20+,24+/m1/s1
• InChIKey: DFNLXPQWIMXCRU-NMMYMHLASA-N
• XLogP: 4.86
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.58
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-1-ethoxy-3-methyl-N-[4-[2-[(2S)-2-methylpiperidin-1-yl]ethoxy]phenyl]cyclohexane-1-carboxamide?

The IUPAC name of trans-(1S,3R)-1-ethoxy-3-methyl-N-[4-[2-[(2S)-2-methylpiperidin-1-yl]ethoxy]phenyl]cyclohexane-1-carboxamide (CID 100732660) is trans-(1S,3R)-1-ethoxy-3-methyl-N-[4-[2-[(2S)-2-methylpiperidin-1-yl]ethoxy]phenyl]cyclohexane-1-carboxamide.

What is the SMILES notation for trans-(1S,3R)-1-ethoxy-3-methyl-N-[4-[2-[(2S)-2-methylpiperidin-1-yl]ethoxy]phenyl]cyclohexane-1-carboxamide?

The canonical SMILES for trans-(1S,3R)-1-ethoxy-3-methyl-N-[4-[2-[(2S)-2-methylpiperidin-1-yl]ethoxy]phenyl]cyclohexane-1-carboxamide is CCO[C@@]1(C(=O)Nc2ccc(OCCN3CCCC[C@@H]3C)cc2)CCC[C@@H](C)C1.

What is the InChIKey of trans-(1S,3R)-1-ethoxy-3-methyl-N-[4-[2-[(2S)-2-methylpiperidin-1-yl]ethoxy]phenyl]cyclohexane-1-carboxamide?

The InChIKey is DFNLXPQWIMXCRU-NMMYMHLASA-N. The full InChI is InChI=1S/C24H38N2O3/c1-4-29-24(14-7-8-19(2)18-24)23(27)25-21-10-12-22(13-11-21)28-17-16-26-15-6-5-9-20(26)3/h10-13,19-20H,4-9,14-18H2,1-3H3,(H,25,27)/t19-,20+,24+/m1/s1.

What are the key properties of trans-(1S,3R)-1-ethoxy-3-methyl-N-[4-[2-[(2S)-2-methylpiperidin-1-yl]ethoxy]phenyl]cyclohexane-1-carboxamide?

trans-(1S,3R)-1-ethoxy-3-methyl-N-[4-[2-[(2S)-2-methylpiperidin-1-yl]ethoxy]phenyl]cyclohexane-1-carboxamide has a molecular weight of 402.58 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,3R)-1-ethoxy-3-methyl-N-[4-[2-[(2S)-2-methylpiperidin-1-yl]ethoxy]phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 100732660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).