N-benzyl-N-methyl-1-[2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[3.4]octan-7-yl]methanamine

C20H28N4O — CID 118738986

IUPACN-benzyl-N-methyl-1-[2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[3.4]octan-7-yl]methanamine
SMILESCN(Cc1ccccc1)CC1CC2(CO1)CN(Cc1cnn(C)c1)C2
InChIInChI=1S/C20H28N4O/c1-22(10-17-6-4-3-5-7-17)13-19-8-20(16-25-19)14-24(15-20)12-18-9-21-23(2)11-18/h3-7,9,11,19H,8,10,12-16H2,1-2H3
InChIKeyBOVMATJOKPNCSY-UHFFFAOYSA-N
MW340.47 g/mol
LogP2.14
Rot. Bonds6

About N-benzyl-N-methyl-1-[2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[3.4]octan-7-yl]methanamine

N-benzyl-N-methyl-1-[2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[3.4]octan-7-yl]methanamine (PubChem CID 118738986) has the molecular formula C20H28N4O and a molecular weight of 340.47 g/mol. Its IUPAC name is N-benzyl-N-methyl-1-[2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[3.4]octan-7-yl]methanamine.

Molecular Properties

Compound NameN-benzyl-N-methyl-1-[2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[3.4]octan-7-yl]methanamine
PubChem CID118738986
Molecular FormulaC20H28N4O
Molecular Weight340.47 g/mol
Exact Mass340.23
IUPAC NameN-benzyl-N-methyl-1-[2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[3.4]octan-7-yl]methanamine
SMILESCN(Cc1ccccc1)CC1CC2(CO1)CN(Cc1cnn(C)c1)C2
InChIInChI=1S/C20H28N4O/c1-22(10-17-6-4-3-5-7-17)13-19-8-20(16-25-19)14-24(15-20)12-18-9-21-23(2)11-18/h3-7,9,11,19H,8,10,12-16H2,1-2H3
InChIKeyBOVMATJOKPNCSY-UHFFFAOYSA-N
XLogP2.14
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-1-[2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[3.4]octan-7-yl]methanamine?
The IUPAC name of N-benzyl-N-methyl-1-[2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[3.4]octan-7-yl]methanamine (CID 118738986) is N-benzyl-N-methyl-1-[2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[3.4]octan-7-yl]methanamine.
What is the SMILES notation for N-benzyl-N-methyl-1-[2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[3.4]octan-7-yl]methanamine?
The canonical SMILES for N-benzyl-N-methyl-1-[2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[3.4]octan-7-yl]methanamine is CN(Cc1ccccc1)CC1CC2(CO1)CN(Cc1cnn(C)c1)C2.
What is the InChIKey of N-benzyl-N-methyl-1-[2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[3.4]octan-7-yl]methanamine?
The InChIKey is BOVMATJOKPNCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O/c1-22(10-17-6-4-3-5-7-17)13-19-8-20(16-25-19)14-24(15-20)12-18-9-21-23(2)11-18/h3-7,9,11,19H,8,10,12-16H2,1-2H3.
What are the key properties of N-benzyl-N-methyl-1-[2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[3.4]octan-7-yl]methanamine?
N-benzyl-N-methyl-1-[2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[3.4]octan-7-yl]methanamine has a molecular weight of 340.47 g/mol, XLogP of 2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-1-[2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[3.4]octan-7-yl]methanamine is sourced from PubChem (CID 118738986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).