1-[4-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine

C20H30N4O — CID 56897952

IUPAC1-[4-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine
SMILESCc1cc(C)c(-n2cccn2)c(CN2CCOCC(CN(C)C)C2)c1
InChIInChI=1S/C20H30N4O/c1-16-10-17(2)20(24-7-5-6-21-24)19(11-16)14-23-8-9-25-15-18(13-23)12-22(3)4/h5-7,10-11,18H,8-9,12-15H2,1-4H3
InChIKeyAPMHBJBGWQUWRL-UHFFFAOYSA-N
MW342.49 g/mol
LogP2.50
Rot. Bonds5

About 1-[4-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine

1-[4-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine (PubChem CID 56897952) has the molecular formula C20H30N4O and a molecular weight of 342.49 g/mol. Its IUPAC name is 1-[4-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[4-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine
PubChem CID56897952
Molecular FormulaC20H30N4O
Molecular Weight342.49 g/mol
Exact Mass342.24
IUPAC Name1-[4-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine
SMILESCc1cc(C)c(-n2cccn2)c(CN2CCOCC(CN(C)C)C2)c1
InChIInChI=1S/C20H30N4O/c1-16-10-17(2)20(24-7-5-6-21-24)19(11-16)14-23-8-9-25-15-18(13-23)12-22(3)4/h5-7,10-11,18H,8-9,12-15H2,1-4H3
InChIKeyAPMHBJBGWQUWRL-UHFFFAOYSA-N
XLogP2.50
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[4-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine (CID 56897952) is 1-[4-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[4-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[4-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine is Cc1cc(C)c(-n2cccn2)c(CN2CCOCC(CN(C)C)C2)c1.
What is the InChIKey of 1-[4-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine?
The InChIKey is APMHBJBGWQUWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O/c1-16-10-17(2)20(24-7-5-6-21-24)19(11-16)14-23-8-9-25-15-18(13-23)12-22(3)4/h5-7,10-11,18H,8-9,12-15H2,1-4H3.
What are the key properties of 1-[4-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine?
1-[4-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine has a molecular weight of 342.49 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 56897952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).