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

C28H38N2O2 — CID 67183597

IUPACN-benzyl-2-ethyl-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]butanamide
SMILESCCC(CC)C(=O)N(CCN1[C@@H]2CC[C@H]1CC(c1cccc(O)c1)C2)Cc1ccccc1
InChIInChI=1S/C28H38N2O2/c1-3-22(4-2)28(32)29(20-21-9-6-5-7-10-21)15-16-30-25-13-14-26(30)18-24(17-25)23-11-8-12-27(31)19-23/h5-12,19,22,24-26,31H,3-4,13-18,20H2,1-2H3/t24?,25-,26+
InChIKeyFJXWTJUNKCQCBH-NXMIGULDSA-N
MW434.62 g/mol
LogP5.57
Rot. Bonds9

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

N-benzyl-2-ethyl-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]butanamide (PubChem CID 67183597) has the molecular formula C28H38N2O2 and a molecular weight of 434.62 g/mol. Its IUPAC name is N-benzyl-2-ethyl-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]butanamide.

Molecular Properties

Compound NameN-benzyl-2-ethyl-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]butanamide
PubChem CID67183597
Molecular FormulaC28H38N2O2
Molecular Weight434.62 g/mol
Exact Mass434.29
IUPAC NameN-benzyl-2-ethyl-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]butanamide
SMILESCCC(CC)C(=O)N(CCN1[C@@H]2CC[C@H]1CC(c1cccc(O)c1)C2)Cc1ccccc1
InChIInChI=1S/C28H38N2O2/c1-3-22(4-2)28(32)29(20-21-9-6-5-7-10-21)15-16-30-25-13-14-26(30)18-24(17-25)23-11-8-12-27(31)19-23/h5-12,19,22,24-26,31H,3-4,13-18,20H2,1-2H3/t24?,25-,26+
InChIKeyFJXWTJUNKCQCBH-NXMIGULDSA-N
XLogP5.57
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.62
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

rel-4-((R)-((2S,5R)-2,5-Dimethyl-4-(2-propen-1-yl)-1-piperazinyl)(3-hydroxyphenyl)methyl)-N,N-diethylbenzamide
CID 119029
4-[(2,5-dimethyl-4-prop-2-enylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide
CID 2494
N-[1-(3-Hydroxy-phenyl)-2-pyrrolidin-1-yl-ethyl]-N-methyl-2-(4-trifluoromethyl-phenyl)-acetamide
CID 10117927
4-[(S)-((2R,5S)-4-Allyl-2,5-dimethyl-piperazin-1-yl)-(3-hydroxy-phenyl)-methyl]-N,N-diethyl-benzamide
CID 10252438
N,N-Diethyl-4-[(3-hydroxy-phenyl)-(8-methyl-8-aza-bicyclo[3.2.1]oct-3-ylidene)-methyl]-benzamide
CID 11269707
4-[(8-Allyl-8-aza-bicyclo[3.2.1]oct-3-ylidene)-(3-hydroxy-phenyl)-methyl]-N-ethyl-benzamide
CID 44307176
3-[8-(3-Phenylpropyl)-8-azabicyclo[3.2.1]octan-3-yl]phenol
CID 137638063
3-[(1R,5R)-8-[(4-tert-butylphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]phenol
CID 137645396
3-[(1R,5R)-8-(3-phenylpropyl)-8-azabicyclo[3.2.1]octan-3-yl]phenol
CID 137652968
4-[(R)-((2R,5S)-4-Allyl-2,5-dimethyl-piperazin-1-yl)-(3-hydroxy-phenyl)-methyl]-N,N-diethyl-benzamide
CID 9806277
4-[(S)-((2S,5R)-4-Allyl-2,5-dimethyl-piperazin-1-yl)-(3-hydroxy-phenyl)-methyl]-N,N-diethyl-benzamide
CID 10025998
3-[(8R,9R,10aR)-2-benzyl-8,9-dimethyl-1,3,4,5,7,8,10,10a-octahydropyrido[1,2-a][1,4]diazepin-9-yl]phenol
CID 16094366

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-ethyl-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]butanamide?
The IUPAC name of N-benzyl-2-ethyl-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]butanamide (CID 67183597) is N-benzyl-2-ethyl-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]butanamide.
What is the SMILES notation for N-benzyl-2-ethyl-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]butanamide?
The canonical SMILES for N-benzyl-2-ethyl-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]butanamide is CCC(CC)C(=O)N(CCN1[C@@H]2CC[C@H]1CC(c1cccc(O)c1)C2)Cc1ccccc1.
What is the InChIKey of N-benzyl-2-ethyl-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]butanamide?
The InChIKey is FJXWTJUNKCQCBH-NXMIGULDSA-N. The full InChI is InChI=1S/C28H38N2O2/c1-3-22(4-2)28(32)29(20-21-9-6-5-7-10-21)15-16-30-25-13-14-26(30)18-24(17-25)23-11-8-12-27(31)19-23/h5-12,19,22,24-26,31H,3-4,13-18,20H2,1-2H3/t24?,25-,26+.
What are the key properties of N-benzyl-2-ethyl-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]butanamide?
N-benzyl-2-ethyl-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]butanamide has a molecular weight of 434.62 g/mol, XLogP of 5.57, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-ethyl-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]butanamide is sourced from PubChem (CID 67183597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).