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

C30H40N2O2 — CID 67183691

IUPACN-(cyclohexylmethyl)-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)N(CCN1[C@@H]2CC[C@H]1CC(c1cccc(O)c1)C2)CC1CCCCC1
InChIInChI=1S/C30H40N2O2/c33-29-13-7-12-25(21-29)26-19-27-14-15-28(20-26)32(27)17-16-31(22-24-10-5-2-6-11-24)30(34)18-23-8-3-1-4-9-23/h1,3-4,7-9,12-13,21,24,26-28,33H,2,5-6,10-11,14-20,22H2/t26?,27-,28+
InChIKeyVAIKVVJCLBMSSW-KPINYLBXSA-N
MW460.66 g/mol
LogP5.75
Rot. Bonds8

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

N-(cyclohexylmethyl)-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-2-phenylacetamide (PubChem CID 67183691) has the molecular formula C30H40N2O2 and a molecular weight of 460.66 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-2-phenylacetamide
PubChem CID67183691
Molecular FormulaC30H40N2O2
Molecular Weight460.66 g/mol
Exact Mass460.31
IUPAC NameN-(cyclohexylmethyl)-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)N(CCN1[C@@H]2CC[C@H]1CC(c1cccc(O)c1)C2)CC1CCCCC1
InChIInChI=1S/C30H40N2O2/c33-29-13-7-12-25(21-29)26-19-27-14-15-28(20-26)32(27)17-16-31(22-24-10-5-2-6-11-24)30(34)18-23-8-3-1-4-9-23/h1,3-4,7-9,12-13,21,24,26-28,33H,2,5-6,10-11,14-20,22H2/t26?,27-,28+
InChIKeyVAIKVVJCLBMSSW-KPINYLBXSA-N
XLogP5.75
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.66
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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]-2-phenylacetamide?
The IUPAC name of N-(cyclohexylmethyl)-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-2-phenylacetamide (CID 67183691) is N-(cyclohexylmethyl)-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-2-phenylacetamide.
What is the SMILES notation for N-(cyclohexylmethyl)-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-2-phenylacetamide?
The canonical SMILES for N-(cyclohexylmethyl)-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-2-phenylacetamide is O=C(Cc1ccccc1)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]-2-phenylacetamide?
The InChIKey is VAIKVVJCLBMSSW-KPINYLBXSA-N. The full InChI is InChI=1S/C30H40N2O2/c33-29-13-7-12-25(21-29)26-19-27-14-15-28(20-26)32(27)17-16-31(22-24-10-5-2-6-11-24)30(34)18-23-8-3-1-4-9-23/h1,3-4,7-9,12-13,21,24,26-28,33H,2,5-6,10-11,14-20,22H2/t26?,27-,28+.
What are the key properties of N-(cyclohexylmethyl)-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-2-phenylacetamide?
N-(cyclohexylmethyl)-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-2-phenylacetamide has a molecular weight of 460.66 g/mol, XLogP of 5.75, 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]-2-phenylacetamide is sourced from PubChem (CID 67183691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).