N-[(4-methoxyphenyl)methyl]-11-methyl-1,4-diazaspiro[5.5]undec-4-en-5-amine

C18H27N3O — CID 46389051

IUPACN-[(4-methoxyphenyl)methyl]-11-methyl-1,4-diazaspiro[5.5]undec-4-en-5-amine
SMILESCOc1ccc(CNC2=NCCNC23CCCCC3C)cc1
InChIInChI=1S/C18H27N3O/c1-14-5-3-4-10-18(14)17(19-11-12-21-18)20-13-15-6-8-16(22-2)9-7-15/h6-9,14,21H,3-5,10-13H2,1-2H3,(H,19,20)
InChIKeyXZIXQTQWBFRISG-UHFFFAOYSA-N
MW301.43 g/mol
LogP2.74
Rot. Bonds3

About N-[(4-methoxyphenyl)methyl]-11-methyl-1,4-diazaspiro[5.5]undec-4-en-5-amine

N-[(4-methoxyphenyl)methyl]-11-methyl-1,4-diazaspiro[5.5]undec-4-en-5-amine (PubChem CID 46389051) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-11-methyl-1,4-diazaspiro[5.5]undec-4-en-5-amine.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-11-methyl-1,4-diazaspiro[5.5]undec-4-en-5-amine
PubChem CID46389051
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC NameN-[(4-methoxyphenyl)methyl]-11-methyl-1,4-diazaspiro[5.5]undec-4-en-5-amine
SMILESCOc1ccc(CNC2=NCCNC23CCCCC3C)cc1
InChIInChI=1S/C18H27N3O/c1-14-5-3-4-10-18(14)17(19-11-12-21-18)20-13-15-6-8-16(22-2)9-7-15/h6-9,14,21H,3-5,10-13H2,1-2H3,(H,19,20)
InChIKeyXZIXQTQWBFRISG-UHFFFAOYSA-N
XLogP2.74
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-11-methyl-1,4-diazaspiro[5.5]undec-4-en-5-amine?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-11-methyl-1,4-diazaspiro[5.5]undec-4-en-5-amine (CID 46389051) is N-[(4-methoxyphenyl)methyl]-11-methyl-1,4-diazaspiro[5.5]undec-4-en-5-amine.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-11-methyl-1,4-diazaspiro[5.5]undec-4-en-5-amine?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-11-methyl-1,4-diazaspiro[5.5]undec-4-en-5-amine is COc1ccc(CNC2=NCCNC23CCCCC3C)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-11-methyl-1,4-diazaspiro[5.5]undec-4-en-5-amine?
The InChIKey is XZIXQTQWBFRISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O/c1-14-5-3-4-10-18(14)17(19-11-12-21-18)20-13-15-6-8-16(22-2)9-7-15/h6-9,14,21H,3-5,10-13H2,1-2H3,(H,19,20).
What are the key properties of N-[(4-methoxyphenyl)methyl]-11-methyl-1,4-diazaspiro[5.5]undec-4-en-5-amine?
N-[(4-methoxyphenyl)methyl]-11-methyl-1,4-diazaspiro[5.5]undec-4-en-5-amine has a molecular weight of 301.43 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-11-methyl-1,4-diazaspiro[5.5]undec-4-en-5-amine is sourced from PubChem (CID 46389051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).