N-[(2,3-dichloro-4-fluorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-6-azaspiro[2.5]octan-2-amine

C19H23Cl2FN4 — CID 120845220

IUPACN-[(2,3-dichloro-4-fluorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-6-azaspiro[2.5]octan-2-amine
SMILESCn1ccnc1CN(Cc1ccc(F)c(Cl)c1Cl)C1CC12CCNCC2
InChIInChI=1S/C19H23Cl2FN4/c1-25-9-8-24-16(25)12-26(15-10-19(15)4-6-23-7-5-19)11-13-2-3-14(22)18(21)17(13)20/h2-3,8-9,15,23H,4-7,10-12H2,1H3
InChIKeyLITTUTYYKZTQMW-UHFFFAOYSA-N
MW397.33 g/mol
LogP4.01
Rot. Bonds5

About N-[(2,3-dichloro-4-fluorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-6-azaspiro[2.5]octan-2-amine

N-[(2,3-dichloro-4-fluorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-6-azaspiro[2.5]octan-2-amine (PubChem CID 120845220) has the molecular formula C19H23Cl2FN4 and a molecular weight of 397.33 g/mol. Its IUPAC name is N-[(2,3-dichloro-4-fluorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-6-azaspiro[2.5]octan-2-amine.

Molecular Properties

Compound NameN-[(2,3-dichloro-4-fluorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-6-azaspiro[2.5]octan-2-amine
PubChem CID120845220
Molecular FormulaC19H23Cl2FN4
Molecular Weight397.33 g/mol
Exact Mass396.13
IUPAC NameN-[(2,3-dichloro-4-fluorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-6-azaspiro[2.5]octan-2-amine
SMILESCn1ccnc1CN(Cc1ccc(F)c(Cl)c1Cl)C1CC12CCNCC2
InChIInChI=1S/C19H23Cl2FN4/c1-25-9-8-24-16(25)12-26(15-10-19(15)4-6-23-7-5-19)11-13-2-3-14(22)18(21)17(13)20/h2-3,8-9,15,23H,4-7,10-12H2,1H3
InChIKeyLITTUTYYKZTQMW-UHFFFAOYSA-N
XLogP4.01
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.33
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[(3-chloro-2-fluorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-6-azaspiro[2.5]octan-2-amine
CID 128994458
N-[(1-methylimidazol-2-yl)methyl]-N-[(4-methyl-3-pyridinyl)methyl]-6-azaspiro[2.5]octan-2-amine
CID 120845200
(2R)-N-[(2,3-dimethylphenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-6-azaspiro[2.5]octan-2-amine
CID 129476402
N-[(2,3-dimethylphenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-6-azaspiro[2.5]octan-2-amine;hydrochloride
CID 128991950
(2S)-N-[(1-methylimidazol-2-yl)methyl]-N-(2,2,2-trifluoroethyl)-6-azaspiro[2.5]octan-2-amine
CID 129352549
N-[(1-methylimidazol-2-yl)methyl]-N-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]-6-azaspiro[2.5]octan-2-amine;hydrochloride
CID 120845181
N-[(1-methylimidazol-2-yl)methyl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-6-azaspiro[2.5]octan-2-amine;hydrochloride
CID 154793432
N-[[4-(cyclopropylmethoxy)phenyl]methyl]-N-[(1-methylimidazol-2-yl)methyl]-6-azaspiro[2.5]octan-2-amine
CID 120845188
N-[(4-cyclopropyl-1,3-thiazol-5-yl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-6-azaspiro[2.5]octan-2-amine
CID 120845248
(2S)-N-(1H-indazol-6-ylmethyl)-N-[(1-methylimidazol-2-yl)methyl]-6-azaspiro[2.5]octan-2-amine
CID 129465993
N-[2-(2,6-dimethylphenoxy)ethyl]-N-[(1-methylimidazol-2-yl)methyl]-6-azaspiro[2.5]octan-2-amine;hydrochloride
CID 120967056
(2R)-N-[(1-methylimidazol-2-yl)methyl]-N-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]-6-azaspiro[2.5]octan-2-amine
CID 129476793

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dichloro-4-fluorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-6-azaspiro[2.5]octan-2-amine?
The IUPAC name of N-[(2,3-dichloro-4-fluorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-6-azaspiro[2.5]octan-2-amine (CID 120845220) is N-[(2,3-dichloro-4-fluorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-6-azaspiro[2.5]octan-2-amine.
What is the SMILES notation for N-[(2,3-dichloro-4-fluorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-6-azaspiro[2.5]octan-2-amine?
The canonical SMILES for N-[(2,3-dichloro-4-fluorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-6-azaspiro[2.5]octan-2-amine is Cn1ccnc1CN(Cc1ccc(F)c(Cl)c1Cl)C1CC12CCNCC2.
What is the InChIKey of N-[(2,3-dichloro-4-fluorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-6-azaspiro[2.5]octan-2-amine?
The InChIKey is LITTUTYYKZTQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23Cl2FN4/c1-25-9-8-24-16(25)12-26(15-10-19(15)4-6-23-7-5-19)11-13-2-3-14(22)18(21)17(13)20/h2-3,8-9,15,23H,4-7,10-12H2,1H3.
What are the key properties of N-[(2,3-dichloro-4-fluorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-6-azaspiro[2.5]octan-2-amine?
N-[(2,3-dichloro-4-fluorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-6-azaspiro[2.5]octan-2-amine has a molecular weight of 397.33 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dichloro-4-fluorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-6-azaspiro[2.5]octan-2-amine is sourced from PubChem (CID 120845220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).