N-(cyclohexylmethyl)-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-methylbutanamide

C27H42N2O2 — CID 68549968

About N-(cyclohexylmethyl)-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-methylbutanamide

N-(cyclohexylmethyl)-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-methylbutanamide (PubChem CID 68549968) has the molecular formula C27H42N2O2 and a molecular weight of 426.65 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-methylbutanamide.

Molecular Properties

• Compound Name: N-(cyclohexylmethyl)-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-methylbutanamide
• PubChem CID: 68549968
• Molecular Formula: C27H42N2O2
• Molecular Weight: 426.65 g/mol
• Exact Mass: 426.32
• IUPAC Name: N-(cyclohexylmethyl)-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-methylbutanamide
• SMILES: CC(C)CC(=O)N(CCN1[C@@H]2CC[C@H]1CC(c1cccc(O)c1)C2)CC1CCCCC1
• InChI: InChI=1S/C27H42N2O2/c1-20(2)15-27(31)28(19-21-7-4-3-5-8-21)13-14-29-24-11-12-25(29)17-23(16-24)22-9-6-10-26(30)18-22/h6,9-10,18,20-21,23-25,30H,3-5,7-8,11-17,19H2,1-2H3/t23?,24-,25+
• InChIKey: NLJWKFDULQLGOC-QILAJZQNSA-N
• XLogP: 5.56
• TPSA: 43.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.65
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-methylbutanamide?

The IUPAC name of N-(cyclohexylmethyl)-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-methylbutanamide (CID 68549968) is N-(cyclohexylmethyl)-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-methylbutanamide.

What is the SMILES notation for N-(cyclohexylmethyl)-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-methylbutanamide?

The canonical SMILES for N-(cyclohexylmethyl)-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-methylbutanamide is CC(C)CC(=O)N(CCN1[C@@H]2CC[C@H]1CC(c1cccc(O)c1)C2)CC1CCCCC1.

What is the InChIKey of N-(cyclohexylmethyl)-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-methylbutanamide?

The InChIKey is NLJWKFDULQLGOC-QILAJZQNSA-N. The full InChI is InChI=1S/C27H42N2O2/c1-20(2)15-27(31)28(19-21-7-4-3-5-8-21)13-14-29-24-11-12-25(29)17-23(16-24)22-9-6-10-26(30)18-22/h6,9-10,18,20-21,23-25,30H,3-5,7-8,11-17,19H2,1-2H3/t23?,24-,25+.

What are the key properties of N-(cyclohexylmethyl)-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-methylbutanamide?

N-(cyclohexylmethyl)-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-methylbutanamide has a molecular weight of 426.65 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyclohexylmethyl)-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-methylbutanamide is sourced from PubChem (CID 68549968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).