N-(2,6-diethylphenyl)-2-[(1S,5S)-3-[(2-ethoxyphenyl)carbamoylamino]-9-azabicyclo[3.3.1]nonan-9-yl]acetamide

C29H40N4O3 — CID 98111238

IUPACN-(2,6-diethylphenyl)-2-[(1S,5S)-3-[(2-ethoxyphenyl)carbamoylamino]-9-azabicyclo[3.3.1]nonan-9-yl]acetamide
SMILESCCOc1ccccc1NC(=O)NC1C[C@@H]2CCC[C@@H](C1)N2CC(=O)Nc1c(CC)cccc1CC
InChIInChI=1S/C29H40N4O3/c1-4-20-11-9-12-21(5-2)28(20)32-27(34)19-33-23-13-10-14-24(33)18-22(17-23)30-29(35)31-25-15-7-8-16-26(25)36-6-3/h7-9,11-12,15-16,22-24H,4-6,10,13-14,17-19H2,1-3H3,(H,32,34)(H2,30,31,35)/t23-,24-/m0/s1
InChIKeyUJXBKUDDTZQVIK-ZEQRLZLVSA-N
MW492.66 g/mol
LogP5.36
Rot. Bonds9

About N-(2,6-diethylphenyl)-2-[(1S,5S)-3-[(2-ethoxyphenyl)carbamoylamino]-9-azabicyclo[3.3.1]nonan-9-yl]acetamide

N-(2,6-diethylphenyl)-2-[(1S,5S)-3-[(2-ethoxyphenyl)carbamoylamino]-9-azabicyclo[3.3.1]nonan-9-yl]acetamide (PubChem CID 98111238) has the molecular formula C29H40N4O3 and a molecular weight of 492.66 g/mol. Its IUPAC name is N-(2,6-diethylphenyl)-2-[(1S,5S)-3-[(2-ethoxyphenyl)carbamoylamino]-9-azabicyclo[3.3.1]nonan-9-yl]acetamide.

Molecular Properties

Compound NameN-(2,6-diethylphenyl)-2-[(1S,5S)-3-[(2-ethoxyphenyl)carbamoylamino]-9-azabicyclo[3.3.1]nonan-9-yl]acetamide
PubChem CID98111238
Molecular FormulaC29H40N4O3
Molecular Weight492.66 g/mol
Exact Mass492.31
IUPAC NameN-(2,6-diethylphenyl)-2-[(1S,5S)-3-[(2-ethoxyphenyl)carbamoylamino]-9-azabicyclo[3.3.1]nonan-9-yl]acetamide
SMILESCCOc1ccccc1NC(=O)NC1C[C@@H]2CCC[C@@H](C1)N2CC(=O)Nc1c(CC)cccc1CC
InChIInChI=1S/C29H40N4O3/c1-4-20-11-9-12-21(5-2)28(20)32-27(34)19-33-23-13-10-14-24(33)18-22(17-23)30-29(35)31-25-15-7-8-16-26(25)36-6-3/h7-9,11-12,15-16,22-24H,4-6,10,13-14,17-19H2,1-3H3,(H,32,34)(H2,30,31,35)/t23-,24-/m0/s1
InChIKeyUJXBKUDDTZQVIK-ZEQRLZLVSA-N
XLogP5.36
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.66
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-ethoxyphenyl)-3-[(1R,5S)-9-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 25303998
1-[(1R,5R)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-methoxyphenyl)urea
CID 98110150
N-(2,6-diethylphenyl)-2-(2-ethoxyanilino)acetamide
CID 8965705
N-[9-[2-(2-chloroanilino)-2-oxoethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,6-dimethoxybenzamide
CID 155574283
2-[(1S,5S)-3-acetamido-9-azabicyclo[3.3.1]nonan-9-yl]-N-(2,3-dichlorophenyl)acetamide
CID 98111247
1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2-propoxyphenyl)urea
CID 14763328
1-(2-ethoxyphenyl)-3-(1-propylpiperidin-4-yl)urea
CID 6468357
1-[(1S,5S)-9-[(2-methoxyphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea
CID 98110338
1-[(1S,2S)-2-cyanocyclopentyl]-3-(2-ethoxyphenyl)urea
CID 97347731
1-[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-ethoxyphenyl)thiourea
CID 98109952
2-(cyclohexylcarbamoylamino)-N-(2-ethoxyphenyl)acetamide
CID 112998805
1-cyclohexyl-3-(2-propoxyphenyl)urea
CID 47103328

Frequently Asked Questions

What is the IUPAC name of N-(2,6-diethylphenyl)-2-[(1S,5S)-3-[(2-ethoxyphenyl)carbamoylamino]-9-azabicyclo[3.3.1]nonan-9-yl]acetamide?
The IUPAC name of N-(2,6-diethylphenyl)-2-[(1S,5S)-3-[(2-ethoxyphenyl)carbamoylamino]-9-azabicyclo[3.3.1]nonan-9-yl]acetamide (CID 98111238) is N-(2,6-diethylphenyl)-2-[(1S,5S)-3-[(2-ethoxyphenyl)carbamoylamino]-9-azabicyclo[3.3.1]nonan-9-yl]acetamide.
What is the SMILES notation for N-(2,6-diethylphenyl)-2-[(1S,5S)-3-[(2-ethoxyphenyl)carbamoylamino]-9-azabicyclo[3.3.1]nonan-9-yl]acetamide?
The canonical SMILES for N-(2,6-diethylphenyl)-2-[(1S,5S)-3-[(2-ethoxyphenyl)carbamoylamino]-9-azabicyclo[3.3.1]nonan-9-yl]acetamide is CCOc1ccccc1NC(=O)NC1C[C@@H]2CCC[C@@H](C1)N2CC(=O)Nc1c(CC)cccc1CC.
What is the InChIKey of N-(2,6-diethylphenyl)-2-[(1S,5S)-3-[(2-ethoxyphenyl)carbamoylamino]-9-azabicyclo[3.3.1]nonan-9-yl]acetamide?
The InChIKey is UJXBKUDDTZQVIK-ZEQRLZLVSA-N. The full InChI is InChI=1S/C29H40N4O3/c1-4-20-11-9-12-21(5-2)28(20)32-27(34)19-33-23-13-10-14-24(33)18-22(17-23)30-29(35)31-25-15-7-8-16-26(25)36-6-3/h7-9,11-12,15-16,22-24H,4-6,10,13-14,17-19H2,1-3H3,(H,32,34)(H2,30,31,35)/t23-,24-/m0/s1.
What are the key properties of N-(2,6-diethylphenyl)-2-[(1S,5S)-3-[(2-ethoxyphenyl)carbamoylamino]-9-azabicyclo[3.3.1]nonan-9-yl]acetamide?
N-(2,6-diethylphenyl)-2-[(1S,5S)-3-[(2-ethoxyphenyl)carbamoylamino]-9-azabicyclo[3.3.1]nonan-9-yl]acetamide has a molecular weight of 492.66 g/mol, XLogP of 5.36, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-diethylphenyl)-2-[(1S,5S)-3-[(2-ethoxyphenyl)carbamoylamino]-9-azabicyclo[3.3.1]nonan-9-yl]acetamide is sourced from PubChem (CID 98111238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).