N-tert-butyl-2-[(1S,5R)-3-[(4,5-diethoxy-1H-benzimidazol-2-yl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide

C25H38N4O3 — CID 130191231

IUPACN-tert-butyl-2-[(1S,5R)-3-[(4,5-diethoxy-1H-benzimidazol-2-yl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide
SMILESCCOc1ccc2[nH]c(CC3C[C@H]4CC[C@@H](C3)N4CC(=O)NC(C)(C)C)nc2c1OCC
InChIInChI=1S/C25H38N4O3/c1-6-31-20-11-10-19-23(24(20)32-7-2)27-21(26-19)14-16-12-17-8-9-18(13-16)29(17)15-22(30)28-25(3,4)5/h10-11,16-18H,6-9,12-15H2,1-5H3,(H,26,27)(H,28,30)/t16?,17-,18+
InChIKeyGWGXNTBXBDEQQI-AYHJJNSGSA-N
MW442.60 g/mol
LogP4.06
Rot. Bonds8

About N-tert-butyl-2-[(1S,5R)-3-[(4,5-diethoxy-1H-benzimidazol-2-yl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide

N-tert-butyl-2-[(1S,5R)-3-[(4,5-diethoxy-1H-benzimidazol-2-yl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide (PubChem CID 130191231) has the molecular formula C25H38N4O3 and a molecular weight of 442.60 g/mol. Its IUPAC name is N-tert-butyl-2-[(1S,5R)-3-[(4,5-diethoxy-1H-benzimidazol-2-yl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(1S,5R)-3-[(4,5-diethoxy-1H-benzimidazol-2-yl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide
PubChem CID130191231
Molecular FormulaC25H38N4O3
Molecular Weight442.60 g/mol
Exact Mass442.29
IUPAC NameN-tert-butyl-2-[(1S,5R)-3-[(4,5-diethoxy-1H-benzimidazol-2-yl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide
SMILESCCOc1ccc2[nH]c(CC3C[C@H]4CC[C@@H](C3)N4CC(=O)NC(C)(C)C)nc2c1OCC
InChIInChI=1S/C25H38N4O3/c1-6-31-20-11-10-19-23(24(20)32-7-2)27-21(26-19)14-16-12-17-8-9-18(13-16)29(17)15-22(30)28-25(3,4)5/h10-11,16-18H,6-9,12-15H2,1-5H3,(H,26,27)(H,28,30)/t16?,17-,18+
InChIKeyGWGXNTBXBDEQQI-AYHJJNSGSA-N
XLogP4.06
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-tert-butyl-2-[(1S,5R)-3-[(4,5-diethoxy-1H-benzimidazol-2-yl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide with MolForge

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Related Compounds

N-tert-butyl-2-[4-(7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazol-2-ylmethyl)piperidin-1-yl]acetamide
CID 118554447
N-tert-butyl-2-[3-[(4-chloro-7-methoxy-1H-benzimidazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide
CID 169215764
N-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1H-indole-3-carboxamide
CID 130191199
[8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methylcarbamic acid
CID 126736650
N-tert-butyl-2-[3-[[7-(difluoromethoxy)-4-fluoro-1H-benzimidazol-2-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide
CID 169215780
N-tert-butyl-2-[(1R,5S)-3-(5,5-dimethyl-2-oxohexyl)-8-azabicyclo[3.2.1]octan-8-yl]acetamide
CID 159359834
N-tert-butyl-2-[2-[(4-ethyl-6-fluoro-1H-benzimidazol-2-yl)methyl]-2,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
CID 169215658
N-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1-ethyl-2-methylindole-3-carboxamide
CID 126736618
N-tert-butyl-2-[(1R,5S)-3-[3-(3-chlorophenyl)-2-oxopropyl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide
CID 161164460
N-[[8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide
CID 126736579
2-[4-[(1H-benzimidazol-2-ylamino)methyl]piperidin-1-yl]-N-tert-butylacetamide
CID 133410842
N-tert-butyl-2-[3-[1-(4-chloro-6-fluoro-1H-benzimidazol-2-yl)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]acetamide
CID 169215620

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(1S,5R)-3-[(4,5-diethoxy-1H-benzimidazol-2-yl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[(1S,5R)-3-[(4,5-diethoxy-1H-benzimidazol-2-yl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide (CID 130191231) is N-tert-butyl-2-[(1S,5R)-3-[(4,5-diethoxy-1H-benzimidazol-2-yl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[(1S,5R)-3-[(4,5-diethoxy-1H-benzimidazol-2-yl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[(1S,5R)-3-[(4,5-diethoxy-1H-benzimidazol-2-yl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide is CCOc1ccc2[nH]c(CC3C[C@H]4CC[C@@H](C3)N4CC(=O)NC(C)(C)C)nc2c1OCC.
What is the InChIKey of N-tert-butyl-2-[(1S,5R)-3-[(4,5-diethoxy-1H-benzimidazol-2-yl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide?
The InChIKey is GWGXNTBXBDEQQI-AYHJJNSGSA-N. The full InChI is InChI=1S/C25H38N4O3/c1-6-31-20-11-10-19-23(24(20)32-7-2)27-21(26-19)14-16-12-17-8-9-18(13-16)29(17)15-22(30)28-25(3,4)5/h10-11,16-18H,6-9,12-15H2,1-5H3,(H,26,27)(H,28,30)/t16?,17-,18+.
What are the key properties of N-tert-butyl-2-[(1S,5R)-3-[(4,5-diethoxy-1H-benzimidazol-2-yl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide?
N-tert-butyl-2-[(1S,5R)-3-[(4,5-diethoxy-1H-benzimidazol-2-yl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide has a molecular weight of 442.60 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(1S,5R)-3-[(4,5-diethoxy-1H-benzimidazol-2-yl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide is sourced from PubChem (CID 130191231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).