N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-N-methyl-1-oxa-9-azaspiro[5.5]undecan-4-amine;dihydrochloride

C18H27Cl3N4O — CID 154923998

IUPACN-[(6-chloro-1H-benzimidazol-2-yl)methyl]-N-methyl-1-oxa-9-azaspiro[5.5]undecan-4-amine;dihydrochloride
SMILESCN(Cc1nc2ccc(Cl)cc2[nH]1)C1CCOC2(CCNCC2)C1.Cl.Cl
InChIInChI=1S/C18H25ClN4O.2ClH/c1-23(12-17-21-15-3-2-13(19)10-16(15)22-17)14-4-9-24-18(11-14)5-7-20-8-6-18;;/h2-3,10,14,20H,4-9,11-12H2,1H3,(H,21,22);2*1H
InChIKeyQYGQNWSPMCZNQW-UHFFFAOYSA-N
MW421.80 g/mol
LogP3.79
Rot. Bonds3

About N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-N-methyl-1-oxa-9-azaspiro[5.5]undecan-4-amine;dihydrochloride

N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-N-methyl-1-oxa-9-azaspiro[5.5]undecan-4-amine;dihydrochloride (PubChem CID 154923998) has the molecular formula C18H27Cl3N4O and a molecular weight of 421.80 g/mol. Its IUPAC name is N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-N-methyl-1-oxa-9-azaspiro[5.5]undecan-4-amine;dihydrochloride.

Molecular Properties

Compound NameN-[(6-chloro-1H-benzimidazol-2-yl)methyl]-N-methyl-1-oxa-9-azaspiro[5.5]undecan-4-amine;dihydrochloride
PubChem CID154923998
Molecular FormulaC18H27Cl3N4O
Molecular Weight421.80 g/mol
Exact Mass420.13
IUPAC NameN-[(6-chloro-1H-benzimidazol-2-yl)methyl]-N-methyl-1-oxa-9-azaspiro[5.5]undecan-4-amine;dihydrochloride
SMILESCN(Cc1nc2ccc(Cl)cc2[nH]1)C1CCOC2(CCNCC2)C1.Cl.Cl
InChIInChI=1S/C18H25ClN4O.2ClH/c1-23(12-17-21-15-3-2-13(19)10-16(15)22-17)14-4-9-24-18(11-14)5-7-20-8-6-18;;/h2-3,10,14,20H,4-9,11-12H2,1H3,(H,21,22);2*1H
InChIKeyQYGQNWSPMCZNQW-UHFFFAOYSA-N
XLogP3.79
TPSA53.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.80
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-N-methyl-1-oxa-9-azaspiro[5.5]undecan-4-amine;dihydrochloride?
The IUPAC name of N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-N-methyl-1-oxa-9-azaspiro[5.5]undecan-4-amine;dihydrochloride (CID 154923998) is N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-N-methyl-1-oxa-9-azaspiro[5.5]undecan-4-amine;dihydrochloride.
What is the SMILES notation for N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-N-methyl-1-oxa-9-azaspiro[5.5]undecan-4-amine;dihydrochloride?
The canonical SMILES for N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-N-methyl-1-oxa-9-azaspiro[5.5]undecan-4-amine;dihydrochloride is CN(Cc1nc2ccc(Cl)cc2[nH]1)C1CCOC2(CCNCC2)C1.Cl.Cl.
What is the InChIKey of N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-N-methyl-1-oxa-9-azaspiro[5.5]undecan-4-amine;dihydrochloride?
The InChIKey is QYGQNWSPMCZNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN4O.2ClH/c1-23(12-17-21-15-3-2-13(19)10-16(15)22-17)14-4-9-24-18(11-14)5-7-20-8-6-18;;/h2-3,10,14,20H,4-9,11-12H2,1H3,(H,21,22);2*1H.
What are the key properties of N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-N-methyl-1-oxa-9-azaspiro[5.5]undecan-4-amine;dihydrochloride?
N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-N-methyl-1-oxa-9-azaspiro[5.5]undecan-4-amine;dihydrochloride has a molecular weight of 421.80 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-N-methyl-1-oxa-9-azaspiro[5.5]undecan-4-amine;dihydrochloride is sourced from PubChem (CID 154923998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).