1-methyl-4-[[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]methyl]-1,4-diazepane

C21H35N3O — CID 10291260

IUPAC1-methyl-4-[[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]methyl]-1,4-diazepane
SMILESCC(C)N1CCC(Oc2ccc(CN3CCCN(C)CC3)cc2)CC1
InChIInChI=1S/C21H35N3O/c1-18(2)24-13-9-21(10-14-24)25-20-7-5-19(6-8-20)17-23-12-4-11-22(3)15-16-23/h5-8,18,21H,4,9-17H2,1-3H3
InChIKeyCQMCXEWSBYTTJU-UHFFFAOYSA-N
MW345.53 g/mol
LogP3.08
Rot. Bonds5

About 1-methyl-4-[[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]methyl]-1,4-diazepane

1-methyl-4-[[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]methyl]-1,4-diazepane (PubChem CID 10291260) has the molecular formula C21H35N3O and a molecular weight of 345.53 g/mol. Its IUPAC name is 1-methyl-4-[[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-methyl-4-[[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]methyl]-1,4-diazepane
PubChem CID10291260
Molecular FormulaC21H35N3O
Molecular Weight345.53 g/mol
Exact Mass345.28
IUPAC Name1-methyl-4-[[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]methyl]-1,4-diazepane
SMILESCC(C)N1CCC(Oc2ccc(CN3CCCN(C)CC3)cc2)CC1
InChIInChI=1S/C21H35N3O/c1-18(2)24-13-9-21(10-14-24)25-20-7-5-19(6-8-20)17-23-12-4-11-22(3)15-16-23/h5-8,18,21H,4,9-17H2,1-3H3
InChIKeyCQMCXEWSBYTTJU-UHFFFAOYSA-N
XLogP3.08
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.53
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]methyl]-1,4-diazepane?
The IUPAC name of 1-methyl-4-[[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]methyl]-1,4-diazepane (CID 10291260) is 1-methyl-4-[[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]methyl]-1,4-diazepane.
What is the SMILES notation for 1-methyl-4-[[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]methyl]-1,4-diazepane?
The canonical SMILES for 1-methyl-4-[[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]methyl]-1,4-diazepane is CC(C)N1CCC(Oc2ccc(CN3CCCN(C)CC3)cc2)CC1.
What is the InChIKey of 1-methyl-4-[[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]methyl]-1,4-diazepane?
The InChIKey is CQMCXEWSBYTTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O/c1-18(2)24-13-9-21(10-14-24)25-20-7-5-19(6-8-20)17-23-12-4-11-22(3)15-16-23/h5-8,18,21H,4,9-17H2,1-3H3.
What are the key properties of 1-methyl-4-[[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]methyl]-1,4-diazepane?
1-methyl-4-[[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]methyl]-1,4-diazepane has a molecular weight of 345.53 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]methyl]-1,4-diazepane is sourced from PubChem (CID 10291260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).