N-[(2-imidazol-1-ylphenyl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine

C19H25N3O2 — CID 136559447

IUPACN-[(2-imidazol-1-ylphenyl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
SMILESc1ccc(-n2ccnc2)c(CNC2CCOC3(CCOCC3)C2)c1
InChIInChI=1S/C19H25N3O2/c1-2-4-18(22-9-8-20-15-22)16(3-1)14-21-17-5-10-24-19(13-17)6-11-23-12-7-19/h1-4,8-9,15,17,21H,5-7,10-14H2
InChIKeyGZVSLKZIBAFHOR-UHFFFAOYSA-N
MW327.43 g/mol
LogP2.69
Rot. Bonds4

About N-[(2-imidazol-1-ylphenyl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine

N-[(2-imidazol-1-ylphenyl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine (PubChem CID 136559447) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is N-[(2-imidazol-1-ylphenyl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine.

Molecular Properties

Compound NameN-[(2-imidazol-1-ylphenyl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
PubChem CID136559447
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC NameN-[(2-imidazol-1-ylphenyl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
SMILESc1ccc(-n2ccnc2)c(CNC2CCOC3(CCOCC3)C2)c1
InChIInChI=1S/C19H25N3O2/c1-2-4-18(22-9-8-20-15-22)16(3-1)14-21-17-5-10-24-19(13-17)6-11-23-12-7-19/h1-4,8-9,15,17,21H,5-7,10-14H2
InChIKeyGZVSLKZIBAFHOR-UHFFFAOYSA-N
XLogP2.69
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-imidazol-1-ylphenyl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
The IUPAC name of N-[(2-imidazol-1-ylphenyl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine (CID 136559447) is N-[(2-imidazol-1-ylphenyl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine.
What is the SMILES notation for N-[(2-imidazol-1-ylphenyl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
The canonical SMILES for N-[(2-imidazol-1-ylphenyl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine is c1ccc(-n2ccnc2)c(CNC2CCOC3(CCOCC3)C2)c1.
What is the InChIKey of N-[(2-imidazol-1-ylphenyl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
The InChIKey is GZVSLKZIBAFHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-2-4-18(22-9-8-20-15-22)16(3-1)14-21-17-5-10-24-19(13-17)6-11-23-12-7-19/h1-4,8-9,15,17,21H,5-7,10-14H2.
What are the key properties of N-[(2-imidazol-1-ylphenyl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
N-[(2-imidazol-1-ylphenyl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine has a molecular weight of 327.43 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-imidazol-1-ylphenyl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine is sourced from PubChem (CID 136559447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).