N-tert-butyl-2-[3-[(4-chloro-7-methoxy-1H-benzimidazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide

C20H28ClN5O2 — CID 169215764

IUPACN-tert-butyl-2-[3-[(4-chloro-7-methoxy-1H-benzimidazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide
SMILESCOc1ccc(Cl)c2nc(CN3CC4CC(C3)N4CC(=O)NC(C)(C)C)[nH]c12
InChIInChI=1S/C20H28ClN5O2/c1-20(2,3)24-17(27)11-26-12-7-13(26)9-25(8-12)10-16-22-18-14(21)5-6-15(28-4)19(18)23-16/h5-6,12-13H,7-11H2,1-4H3,(H,22,23)(H,24,27)
InChIKeyZXTQUQXNZSBWCZ-UHFFFAOYSA-N
MW405.93 g/mol
LogP2.40
Rot. Bonds5

About N-tert-butyl-2-[3-[(4-chloro-7-methoxy-1H-benzimidazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide

N-tert-butyl-2-[3-[(4-chloro-7-methoxy-1H-benzimidazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide (PubChem CID 169215764) has the molecular formula C20H28ClN5O2 and a molecular weight of 405.93 g/mol. Its IUPAC name is N-tert-butyl-2-[3-[(4-chloro-7-methoxy-1H-benzimidazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[3-[(4-chloro-7-methoxy-1H-benzimidazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide
PubChem CID169215764
Molecular FormulaC20H28ClN5O2
Molecular Weight405.93 g/mol
Exact Mass405.19
IUPAC NameN-tert-butyl-2-[3-[(4-chloro-7-methoxy-1H-benzimidazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide
SMILESCOc1ccc(Cl)c2nc(CN3CC4CC(C3)N4CC(=O)NC(C)(C)C)[nH]c12
InChIInChI=1S/C20H28ClN5O2/c1-20(2,3)24-17(27)11-26-12-7-13(26)9-25(8-12)10-16-22-18-14(21)5-6-15(28-4)19(18)23-16/h5-6,12-13H,7-11H2,1-4H3,(H,22,23)(H,24,27)
InChIKeyZXTQUQXNZSBWCZ-UHFFFAOYSA-N
XLogP2.40
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.93
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-tert-butyl-2-[3-[(4-chloro-7-methoxy-1H-benzimidazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide with MolForge

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Related Compounds

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-[3-[(4-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]acetamide
CID 169215895
2-[3-[(7-chloro-4-fluoro-1H-benzimidazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-N-(3-methyloxetan-3-yl)acetamide
CID 169215700
N-tert-butyl-2-[3-[(4-chloro-6-fluoro-1,3-benzoxazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide
CID 169215853
2-[3-[(7-fluoro-4-methyl-1H-benzimidazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-N-[3-(trifluoromethyl)oxetan-3-yl]acetamide
CID 169215860
N-tert-butyl-2-(3-ethyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)acetamide;N-(3-chloro-4-fluorophenyl)formamide
CID 169215782
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
1-[[3-[(7-chloro-4-fluoro-1H-benzimidazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-4,4-difluorocyclohexane-1-carbonitrile
CID 169215645
N-[2-[3-[(6-fluoro-4-methyl-1H-benzimidazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethyl]-2,2-dimethylpropanamide
CID 169215769
2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 9131080
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
2-ethyl-4,7-dimethoxy-1H-benzimidazole
CID 67341831

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[3-[(4-chloro-7-methoxy-1H-benzimidazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide?
The IUPAC name of 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) is N-tert-butyl-2-[3-[(4-chloro-7-methoxy-1H-benzimidazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[3-[(4-chloro-7-methoxy-1H-benzimidazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[3-[(4-chloro-7-methoxy-1H-benzimidazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide is COc1ccc(Cl)c2nc(CN3CC4CC(C3)N4CC(=O)NC(C)(C)C)[nH]c12.
What is the InChIKey of N-tert-butyl-2-[3-[(4-chloro-7-methoxy-1H-benzimidazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide?
The InChIKey is ZXTQUQXNZSBWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN5O2/c1-20(2,3)24-17(27)11-26-12-7-13(26)9-25(8-12)10-16-22-18-14(21)5-6-15(28-4)19(18)23-16/h5-6,12-13H,7-11H2,1-4H3,(H,22,23)(H,24,27).
What are the key properties of N-tert-butyl-2-[3-[(4-chloro-7-methoxy-1H-benzimidazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide?
N-tert-butyl-2-[3-[(4-chloro-7-methoxy-1H-benzimidazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide has a molecular weight of 405.93 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[3-[(4-chloro-7-methoxy-1H-benzimidazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide is sourced from PubChem (CID 169215764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).