trans-(1R,3S)-N-[4-[(2S)-butan-2-yl]oxy-3-methylphenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide

C21H33NO3 — CID 125060693

About trans-(1R,3S)-N-[4-[(2S)-butan-2-yl]oxy-3-methylphenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide

trans-(1R,3S)-N-[4-[(2S)-butan-2-yl]oxy-3-methylphenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide (PubChem CID 125060693) has the molecular formula C21H33NO3 and a molecular weight of 347.50 g/mol. Its IUPAC name is trans-(1R,3S)-N-[4-[(2S)-butan-2-yl]oxy-3-methylphenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,3S)-N-[4-[(2S)-butan-2-yl]oxy-3-methylphenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide
• PubChem CID: 125060693
• Molecular Formula: C21H33NO3
• Molecular Weight: 347.50 g/mol
• Exact Mass: 347.25
• IUPAC Name: trans-(1R,3S)-N-[4-[(2S)-butan-2-yl]oxy-3-methylphenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide
• SMILES: CCO[C@]1(C(=O)Nc2ccc(O[C@@H](C)CC)c(C)c2)CCC[C@H](C)C1
• InChI: InChI=1S/C21H33NO3/c1-6-17(5)25-19-11-10-18(13-16(19)4)22-20(23)21(24-7-2)12-8-9-15(3)14-21/h10-11,13,15,17H,6-9,12,14H2,1-5H3,(H,22,23)/t15-,17-,21+/m0/s1
• InChIKey: JOKFQDMHTZUNEH-HZUJVAHNSA-N
• XLogP: 5.10
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	347.50
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-N-[4-[(2S)-butan-2-yl]oxy-3-methylphenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide?

The IUPAC name of trans-(1R,3S)-N-[4-[(2S)-butan-2-yl]oxy-3-methylphenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide (CID 125060693) is trans-(1R,3S)-N-[4-[(2S)-butan-2-yl]oxy-3-methylphenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide.

What is the SMILES notation for trans-(1R,3S)-N-[4-[(2S)-butan-2-yl]oxy-3-methylphenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide?

The canonical SMILES for trans-(1R,3S)-N-[4-[(2S)-butan-2-yl]oxy-3-methylphenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide is CCO[C@]1(C(=O)Nc2ccc(O[C@@H](C)CC)c(C)c2)CCC[C@H](C)C1.

What is the InChIKey of trans-(1R,3S)-N-[4-[(2S)-butan-2-yl]oxy-3-methylphenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide?

The InChIKey is JOKFQDMHTZUNEH-HZUJVAHNSA-N. The full InChI is InChI=1S/C21H33NO3/c1-6-17(5)25-19-11-10-18(13-16(19)4)22-20(23)21(24-7-2)12-8-9-15(3)14-21/h10-11,13,15,17H,6-9,12,14H2,1-5H3,(H,22,23)/t15-,17-,21+/m0/s1.

What are the key properties of trans-(1R,3S)-N-[4-[(2S)-butan-2-yl]oxy-3-methylphenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide?

trans-(1R,3S)-N-[4-[(2S)-butan-2-yl]oxy-3-methylphenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide has a molecular weight of 347.50 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3S)-N-[4-[(2S)-butan-2-yl]oxy-3-methylphenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 125060693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).