1-[(2,3-dimethoxyphenyl)methyl]-2-(1-methylpyrazol-3-yl)azepane

C19H27N3O2 — CID 46952896

IUPAC1-[(2,3-dimethoxyphenyl)methyl]-2-(1-methylpyrazol-3-yl)azepane
SMILESCOc1cccc(CN2CCCCCC2c2ccn(C)n2)c1OC
InChIInChI=1S/C19H27N3O2/c1-21-13-11-16(20-21)17-9-5-4-6-12-22(17)14-15-8-7-10-18(23-2)19(15)24-3/h7-8,10-11,13,17H,4-6,9,12,14H2,1-3H3
InChIKeyRRNGZTDLVBTDCU-UHFFFAOYSA-N
MW329.44 g/mol
LogP3.55
Rot. Bonds5

About 1-[(2,3-dimethoxyphenyl)methyl]-2-(1-methylpyrazol-3-yl)azepane

1-[(2,3-dimethoxyphenyl)methyl]-2-(1-methylpyrazol-3-yl)azepane (PubChem CID 46952896) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is 1-[(2,3-dimethoxyphenyl)methyl]-2-(1-methylpyrazol-3-yl)azepane.

Molecular Properties

Compound Name1-[(2,3-dimethoxyphenyl)methyl]-2-(1-methylpyrazol-3-yl)azepane
PubChem CID46952896
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name1-[(2,3-dimethoxyphenyl)methyl]-2-(1-methylpyrazol-3-yl)azepane
SMILESCOc1cccc(CN2CCCCCC2c2ccn(C)n2)c1OC
InChIInChI=1S/C19H27N3O2/c1-21-13-11-16(20-21)17-9-5-4-6-12-22(17)14-15-8-7-10-18(23-2)19(15)24-3/h7-8,10-11,13,17H,4-6,9,12,14H2,1-3H3
InChIKeyRRNGZTDLVBTDCU-UHFFFAOYSA-N
XLogP3.55
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[2-(1-methylpyrazol-3-yl)azepan-1-yl]methyl]quinoline
CID 46952906
2,6-dimethoxy-4-[[(2S)-2-(1-methylpyrazol-3-yl)azepan-1-yl]methyl]phenol
CID 92567225
2-methoxy-5-[[(2R)-2-(1-methylpyrazol-3-yl)azepan-1-yl]methyl]phenol
CID 92567238
2-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-2-yl]-5-pyridin-2-yl-1,3,4-oxadiazole
CID 110247156
1-[(3-fluorophenyl)methyl]-2-(1-methylpyrazol-3-yl)azepane
CID 46952888
4-[(2R)-1-[(2,3-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole
CID 92732438
(2R)-1-[(3,5-difluorophenyl)methyl]-2-(1-methylpyrazol-3-yl)azepane
CID 92567229
1-[(2,3-dimethoxyphenyl)methyl]-2-(3-fluorophenyl)pyrrolidine
CID 20895888
1-[(3,4-difluorophenyl)methyl]-2-(1-methylpyrazol-3-yl)azepane
CID 46952899
2-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-2-yl]-5-pyridin-3-yl-1,3,4-oxadiazole
CID 110082680
8-methyl-3-[[2-(1-methylpyrazol-3-yl)piperidin-1-yl]methyl]-1H-quinolin-2-one
CID 56752979
8-methyl-3-[[(2S)-2-(1-methylpyrazol-3-yl)piperidin-1-yl]methyl]-1H-quinolin-2-one
CID 95211886

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dimethoxyphenyl)methyl]-2-(1-methylpyrazol-3-yl)azepane?
The IUPAC name of 1-[(2,3-dimethoxyphenyl)methyl]-2-(1-methylpyrazol-3-yl)azepane (CID 46952896) is 1-[(2,3-dimethoxyphenyl)methyl]-2-(1-methylpyrazol-3-yl)azepane.
What is the SMILES notation for 1-[(2,3-dimethoxyphenyl)methyl]-2-(1-methylpyrazol-3-yl)azepane?
The canonical SMILES for 1-[(2,3-dimethoxyphenyl)methyl]-2-(1-methylpyrazol-3-yl)azepane is COc1cccc(CN2CCCCCC2c2ccn(C)n2)c1OC.
What is the InChIKey of 1-[(2,3-dimethoxyphenyl)methyl]-2-(1-methylpyrazol-3-yl)azepane?
The InChIKey is RRNGZTDLVBTDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2/c1-21-13-11-16(20-21)17-9-5-4-6-12-22(17)14-15-8-7-10-18(23-2)19(15)24-3/h7-8,10-11,13,17H,4-6,9,12,14H2,1-3H3.
What are the key properties of 1-[(2,3-dimethoxyphenyl)methyl]-2-(1-methylpyrazol-3-yl)azepane?
1-[(2,3-dimethoxyphenyl)methyl]-2-(1-methylpyrazol-3-yl)azepane has a molecular weight of 329.44 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dimethoxyphenyl)methyl]-2-(1-methylpyrazol-3-yl)azepane is sourced from PubChem (CID 46952896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).