1-[4-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine

C20H30N4O — CID 56906435

IUPAC1-[4-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine
SMILESCc1ccc(-n2cc(CN3CCOCC(CN(C)C)C3)cn2)cc1C
InChIInChI=1S/C20H30N4O/c1-16-5-6-20(9-17(16)2)24-14-18(10-21-24)12-23-7-8-25-15-19(13-23)11-22(3)4/h5-6,9-10,14,19H,7-8,11-13,15H2,1-4H3
InChIKeyHYDPYROKGJCHKX-UHFFFAOYSA-N
MW342.49 g/mol
LogP2.50
Rot. Bonds5

About 1-[4-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine

1-[4-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine (PubChem CID 56906435) has the molecular formula C20H30N4O and a molecular weight of 342.49 g/mol. Its IUPAC name is 1-[4-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[4-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine
PubChem CID56906435
Molecular FormulaC20H30N4O
Molecular Weight342.49 g/mol
Exact Mass342.24
IUPAC Name1-[4-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine
SMILESCc1ccc(-n2cc(CN3CCOCC(CN(C)C)C3)cn2)cc1C
InChIInChI=1S/C20H30N4O/c1-16-5-6-20(9-17(16)2)24-14-18(10-21-24)12-23-7-8-25-15-19(13-23)11-22(3)4/h5-6,9-10,14,19H,7-8,11-13,15H2,1-4H3
InChIKeyHYDPYROKGJCHKX-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-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[4-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine (CID 56906435) is 1-[4-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[4-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[4-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine is Cc1ccc(-n2cc(CN3CCOCC(CN(C)C)C3)cn2)cc1C.
What is the InChIKey of 1-[4-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine?
The InChIKey is HYDPYROKGJCHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O/c1-16-5-6-20(9-17(16)2)24-14-18(10-21-24)12-23-7-8-25-15-19(13-23)11-22(3)4/h5-6,9-10,14,19H,7-8,11-13,15H2,1-4H3.
What are the key properties of 1-[4-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine?
1-[4-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]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-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 56906435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).