N-[(2,3-dimethylphenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-6-azaspiro[2.5]octan-2-amine;hydrochloride

C21H31ClN4 — CID 128991950

IUPACN-[(2,3-dimethylphenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-6-azaspiro[2.5]octan-2-amine;hydrochloride
SMILESCc1cccc(CN(Cc2nccn2C)C2CC23CCNCC3)c1C.Cl
InChIInChI=1S/C21H30N4.ClH/c1-16-5-4-6-18(17(16)2)14-25(15-20-23-11-12-24(20)3)19-13-21(19)7-9-22-10-8-21;/h4-6,11-12,19,22H,7-10,13-15H2,1-3H3;1H
InChIKeyGJZGVGBBVOXJGD-UHFFFAOYSA-N
MW374.96 g/mol
LogP3.60
Rot. Bonds5

About N-[(2,3-dimethylphenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-6-azaspiro[2.5]octan-2-amine;hydrochloride

N-[(2,3-dimethylphenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-6-azaspiro[2.5]octan-2-amine;hydrochloride (PubChem CID 128991950) has the molecular formula C21H31ClN4 and a molecular weight of 374.96 g/mol. Its IUPAC name is N-[(2,3-dimethylphenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-6-azaspiro[2.5]octan-2-amine;hydrochloride.

Molecular Properties

Compound NameN-[(2,3-dimethylphenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-6-azaspiro[2.5]octan-2-amine;hydrochloride
PubChem CID128991950
Molecular FormulaC21H31ClN4
Molecular Weight374.96 g/mol
Exact Mass374.22
IUPAC NameN-[(2,3-dimethylphenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-6-azaspiro[2.5]octan-2-amine;hydrochloride
SMILESCc1cccc(CN(Cc2nccn2C)C2CC23CCNCC3)c1C.Cl
InChIInChI=1S/C21H30N4.ClH/c1-16-5-4-6-18(17(16)2)14-25(15-20-23-11-12-24(20)3)19-13-21(19)7-9-22-10-8-21;/h4-6,11-12,19,22H,7-10,13-15H2,1-3H3;1H
InChIKeyGJZGVGBBVOXJGD-UHFFFAOYSA-N
XLogP3.60
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.96
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dimethylphenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-6-azaspiro[2.5]octan-2-amine;hydrochloride?
The IUPAC name of N-[(2,3-dimethylphenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-6-azaspiro[2.5]octan-2-amine;hydrochloride (CID 128991950) is N-[(2,3-dimethylphenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-6-azaspiro[2.5]octan-2-amine;hydrochloride.
What is the SMILES notation for N-[(2,3-dimethylphenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-6-azaspiro[2.5]octan-2-amine;hydrochloride?
The canonical SMILES for N-[(2,3-dimethylphenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-6-azaspiro[2.5]octan-2-amine;hydrochloride is Cc1cccc(CN(Cc2nccn2C)C2CC23CCNCC3)c1C.Cl.
What is the InChIKey of N-[(2,3-dimethylphenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-6-azaspiro[2.5]octan-2-amine;hydrochloride?
The InChIKey is GJZGVGBBVOXJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4.ClH/c1-16-5-4-6-18(17(16)2)14-25(15-20-23-11-12-24(20)3)19-13-21(19)7-9-22-10-8-21;/h4-6,11-12,19,22H,7-10,13-15H2,1-3H3;1H.
What are the key properties of N-[(2,3-dimethylphenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-6-azaspiro[2.5]octan-2-amine;hydrochloride?
N-[(2,3-dimethylphenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-6-azaspiro[2.5]octan-2-amine;hydrochloride has a molecular weight of 374.96 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dimethylphenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-6-azaspiro[2.5]octan-2-amine;hydrochloride is sourced from PubChem (CID 128991950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).