trans-(1S,3R)-N-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide

C22H34ClNO4 — CID 100733839

About trans-(1S,3R)-N-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide

trans-(1S,3R)-N-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide (PubChem CID 100733839) has the molecular formula C22H34ClNO4 and a molecular weight of 411.97 g/mol. Its IUPAC name is trans-(1S,3R)-N-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1S,3R)-N-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide
• PubChem CID: 100733839
• Molecular Formula: C22H34ClNO4
• Molecular Weight: 411.97 g/mol
• Exact Mass: 411.22
• IUPAC Name: trans-(1S,3R)-N-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide
• SMILES: CCO[C@@]1(C(=O)Nc2ccc(OCCC(C)(C)OC)c(Cl)c2)CCC[C@@H](C)C1
• InChI: InChI=1S/C22H34ClNO4/c1-6-28-22(11-7-8-16(2)15-22)20(25)24-17-9-10-19(18(23)14-17)27-13-12-21(3,4)26-5/h9-10,14,16H,6-8,11-13,15H2,1-5H3,(H,24,25)/t16-,22+/m1/s1
• InChIKey: XIILMYQAISAILG-ZHRRBRCNSA-N
• XLogP: 5.46
• TPSA: 56.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.97
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-N-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide?

The IUPAC name of trans-(1S,3R)-N-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide (CID 100733839) is trans-(1S,3R)-N-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide.

What is the SMILES notation for trans-(1S,3R)-N-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide?

The canonical SMILES for trans-(1S,3R)-N-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide is CCO[C@@]1(C(=O)Nc2ccc(OCCC(C)(C)OC)c(Cl)c2)CCC[C@@H](C)C1.

What is the InChIKey of trans-(1S,3R)-N-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide?

The InChIKey is XIILMYQAISAILG-ZHRRBRCNSA-N. The full InChI is InChI=1S/C22H34ClNO4/c1-6-28-22(11-7-8-16(2)15-22)20(25)24-17-9-10-19(18(23)14-17)27-13-12-21(3,4)26-5/h9-10,14,16H,6-8,11-13,15H2,1-5H3,(H,24,25)/t16-,22+/m1/s1.

What are the key properties of trans-(1S,3R)-N-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide?

trans-(1S,3R)-N-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide has a molecular weight of 411.97 g/mol, XLogP of 5.46, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,3R)-N-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 100733839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).