2-[2-methyl-1-(6-methyl-1H-benzimidazol-2-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one

C21H30N4O — CID 70754607

IUPAC2-[2-methyl-1-(6-methyl-1H-benzimidazol-2-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESCc1ccc2nc(C(C(C)C)N3CC4(CCNCC4)CCC3=O)[nH]c2c1
InChIInChI=1S/C21H30N4O/c1-14(2)19(20-23-16-5-4-15(3)12-17(16)24-20)25-13-21(7-6-18(25)26)8-10-22-11-9-21/h4-5,12,14,19,22H,6-11,13H2,1-3H3,(H,23,24)
InChIKeyKSVQFEFRVCUCHO-UHFFFAOYSA-N
MW354.50 g/mol
LogP3.56
Rot. Bonds3

About 2-[2-methyl-1-(6-methyl-1H-benzimidazol-2-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one

2-[2-methyl-1-(6-methyl-1H-benzimidazol-2-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 70754607) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is 2-[2-methyl-1-(6-methyl-1H-benzimidazol-2-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-[2-methyl-1-(6-methyl-1H-benzimidazol-2-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID70754607
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name2-[2-methyl-1-(6-methyl-1H-benzimidazol-2-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESCc1ccc2nc(C(C(C)C)N3CC4(CCNCC4)CCC3=O)[nH]c2c1
InChIInChI=1S/C21H30N4O/c1-14(2)19(20-23-16-5-4-15(3)12-17(16)24-20)25-13-21(7-6-18(25)26)8-10-22-11-9-21/h4-5,12,14,19,22H,6-11,13H2,1-3H3,(H,23,24)
InChIKeyKSVQFEFRVCUCHO-UHFFFAOYSA-N
XLogP3.56
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,2R)-1,2-bis(6-methyl-1H-benzimidazol-2-yl)ethane-1,2-diol
CID 1090298
1,2-bis(6-methyl-1H-benzimidazol-2-yl)ethane-1,2-diol
CID 653921
1-(6-methyl-1H-benzimidazol-2-yl)ethylphosphonic acid
CID 23453418
methanol;(1S)-1-(6-methyl-1H-benzimidazol-2-yl)ethanamine
CID 143560224
[5-[1-[2-methyl-1-(6-methyl-1H-benzimidazol-2-yl)propyl]triazol-4-yl]furan-2-yl]methanol
CID 70734119
2-[(2R)-1-methoxypropan-2-yl]-6-methyl-1H-benzimidazole
CID 143794586
6-methyl-2-[3-(trifluoromethyl)pyrrolidin-3-yl]-1H-benzimidazole
CID 63708519
1-N'-[2-methyl-1-(6-methyl-1H-benzimidazol-2-yl)propyl]cyclopropane-1,1-dicarboxamide
CID 86284531
ethyl 3-methyl-2-(6-methyl-1H-benzimidazol-2-yl)butanoate
CID 79474874
N-[(1R)-2-methyl-1-(6-methyl-1H-benzimidazol-2-yl)propyl]-3-oxopiperazine-1-carboxamide
CID 126448321
2-(2,4-dioxoimidazolidin-1-yl)-N-[(1S)-2-methyl-1-(6-methyl-1H-benzimidazol-2-yl)propyl]acetamide
CID 95201522
1-[(1-hydroxycyclohexyl)methyl]-3-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]urea
CID 126449238

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-1-(6-methyl-1H-benzimidazol-2-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-[2-methyl-1-(6-methyl-1H-benzimidazol-2-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one (CID 70754607) is 2-[2-methyl-1-(6-methyl-1H-benzimidazol-2-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-[2-methyl-1-(6-methyl-1H-benzimidazol-2-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-[2-methyl-1-(6-methyl-1H-benzimidazol-2-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one is Cc1ccc2nc(C(C(C)C)N3CC4(CCNCC4)CCC3=O)[nH]c2c1.
What is the InChIKey of 2-[2-methyl-1-(6-methyl-1H-benzimidazol-2-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is KSVQFEFRVCUCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O/c1-14(2)19(20-23-16-5-4-15(3)12-17(16)24-20)25-13-21(7-6-18(25)26)8-10-22-11-9-21/h4-5,12,14,19,22H,6-11,13H2,1-3H3,(H,23,24).
What are the key properties of 2-[2-methyl-1-(6-methyl-1H-benzimidazol-2-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one?
2-[2-methyl-1-(6-methyl-1H-benzimidazol-2-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 354.50 g/mol, XLogP of 3.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-1-(6-methyl-1H-benzimidazol-2-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 70754607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).