trans-(1R,3S)-N-[4-[(2S)-butan-2-yl]oxy-3,5-dimethylphenyl]-3-methyl-1-propoxycyclohexane-1-carboxamide

C23H37NO3 — CID 125061201

About trans-(1R,3S)-N-[4-[(2S)-butan-2-yl]oxy-3,5-dimethylphenyl]-3-methyl-1-propoxycyclohexane-1-carboxamide

trans-(1R,3S)-N-[4-[(2S)-butan-2-yl]oxy-3,5-dimethylphenyl]-3-methyl-1-propoxycyclohexane-1-carboxamide (PubChem CID 125061201) has the molecular formula C23H37NO3 and a molecular weight of 375.55 g/mol. Its IUPAC name is trans-(1R,3S)-N-[4-[(2S)-butan-2-yl]oxy-3,5-dimethylphenyl]-3-methyl-1-propoxycyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,3S)-N-[4-[(2S)-butan-2-yl]oxy-3,5-dimethylphenyl]-3-methyl-1-propoxycyclohexane-1-carboxamide
• PubChem CID: 125061201
• Molecular Formula: C23H37NO3
• Molecular Weight: 375.55 g/mol
• Exact Mass: 375.28
• IUPAC Name: trans-(1R,3S)-N-[4-[(2S)-butan-2-yl]oxy-3,5-dimethylphenyl]-3-methyl-1-propoxycyclohexane-1-carboxamide
• SMILES: CCCO[C@]1(C(=O)Nc2cc(C)c(O[C@@H](C)CC)c(C)c2)CCC[C@H](C)C1
• InChI: InChI=1S/C23H37NO3/c1-7-12-26-23(11-9-10-16(3)15-23)22(25)24-20-13-17(4)21(18(5)14-20)27-19(6)8-2/h13-14,16,19H,7-12,15H2,1-6H3,(H,24,25)/t16-,19-,23+/m0/s1
• InChIKey: UMJYURUUVFNLLD-BTCOZLQPSA-N
• XLogP: 5.79
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	375.55
LogP ≤ 5	5.79
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-3,5-dimethylphenyl]-3-methyl-1-propoxycyclohexane-1-carboxamide?

The IUPAC name of trans-(1R,3S)-N-[4-[(2S)-butan-2-yl]oxy-3,5-dimethylphenyl]-3-methyl-1-propoxycyclohexane-1-carboxamide (CID 125061201) is trans-(1R,3S)-N-[4-[(2S)-butan-2-yl]oxy-3,5-dimethylphenyl]-3-methyl-1-propoxycyclohexane-1-carboxamide.

What is the SMILES notation for trans-(1R,3S)-N-[4-[(2S)-butan-2-yl]oxy-3,5-dimethylphenyl]-3-methyl-1-propoxycyclohexane-1-carboxamide?

The canonical SMILES for trans-(1R,3S)-N-[4-[(2S)-butan-2-yl]oxy-3,5-dimethylphenyl]-3-methyl-1-propoxycyclohexane-1-carboxamide is CCCO[C@]1(C(=O)Nc2cc(C)c(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-3,5-dimethylphenyl]-3-methyl-1-propoxycyclohexane-1-carboxamide?

The InChIKey is UMJYURUUVFNLLD-BTCOZLQPSA-N. The full InChI is InChI=1S/C23H37NO3/c1-7-12-26-23(11-9-10-16(3)15-23)22(25)24-20-13-17(4)21(18(5)14-20)27-19(6)8-2/h13-14,16,19H,7-12,15H2,1-6H3,(H,24,25)/t16-,19-,23+/m0/s1.

What are the key properties of trans-(1R,3S)-N-[4-[(2S)-butan-2-yl]oxy-3,5-dimethylphenyl]-3-methyl-1-propoxycyclohexane-1-carboxamide?

trans-(1R,3S)-N-[4-[(2S)-butan-2-yl]oxy-3,5-dimethylphenyl]-3-methyl-1-propoxycyclohexane-1-carboxamide has a molecular weight of 375.55 g/mol, XLogP of 5.79, 8 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-3,5-dimethylphenyl]-3-methyl-1-propoxycyclohexane-1-carboxamide is sourced from PubChem (CID 125061201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).