2-(4-methyl-1,4-diazepan-1-yl)-1-[4-(2-methylphenoxy)piperidin-1-yl]ethanone

C20H31N3O2 — CID 90650172

IUPAC2-(4-methyl-1,4-diazepan-1-yl)-1-[4-(2-methylphenoxy)piperidin-1-yl]ethanone
SMILESCc1ccccc1OC1CCN(C(=O)CN2CCCN(C)CC2)CC1
InChIInChI=1S/C20H31N3O2/c1-17-6-3-4-7-19(17)25-18-8-12-23(13-9-18)20(24)16-22-11-5-10-21(2)14-15-22/h3-4,6-7,18H,5,8-16H2,1-2H3
InChIKeyLFZCWDBZOOJJEJ-UHFFFAOYSA-N
MW345.49 g/mol
LogP2.00
Rot. Bonds4

About 2-(4-methyl-1,4-diazepan-1-yl)-1-[4-(2-methylphenoxy)piperidin-1-yl]ethanone

2-(4-methyl-1,4-diazepan-1-yl)-1-[4-(2-methylphenoxy)piperidin-1-yl]ethanone (PubChem CID 90650172) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 2-(4-methyl-1,4-diazepan-1-yl)-1-[4-(2-methylphenoxy)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-methyl-1,4-diazepan-1-yl)-1-[4-(2-methylphenoxy)piperidin-1-yl]ethanone
PubChem CID90650172
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name2-(4-methyl-1,4-diazepan-1-yl)-1-[4-(2-methylphenoxy)piperidin-1-yl]ethanone
SMILESCc1ccccc1OC1CCN(C(=O)CN2CCCN(C)CC2)CC1
InChIInChI=1S/C20H31N3O2/c1-17-6-3-4-7-19(17)25-18-8-12-23(13-9-18)20(24)16-22-11-5-10-21(2)14-15-22/h3-4,6-7,18H,5,8-16H2,1-2H3
InChIKeyLFZCWDBZOOJJEJ-UHFFFAOYSA-N
XLogP2.00
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-1,4-diazepan-1-yl)-1-[4-(2-methylphenoxy)piperidin-1-yl]ethanone?
The IUPAC name of 2-(4-methyl-1,4-diazepan-1-yl)-1-[4-(2-methylphenoxy)piperidin-1-yl]ethanone (CID 90650172) is 2-(4-methyl-1,4-diazepan-1-yl)-1-[4-(2-methylphenoxy)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-methyl-1,4-diazepan-1-yl)-1-[4-(2-methylphenoxy)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-methyl-1,4-diazepan-1-yl)-1-[4-(2-methylphenoxy)piperidin-1-yl]ethanone is Cc1ccccc1OC1CCN(C(=O)CN2CCCN(C)CC2)CC1.
What is the InChIKey of 2-(4-methyl-1,4-diazepan-1-yl)-1-[4-(2-methylphenoxy)piperidin-1-yl]ethanone?
The InChIKey is LFZCWDBZOOJJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-17-6-3-4-7-19(17)25-18-8-12-23(13-9-18)20(24)16-22-11-5-10-21(2)14-15-22/h3-4,6-7,18H,5,8-16H2,1-2H3.
What are the key properties of 2-(4-methyl-1,4-diazepan-1-yl)-1-[4-(2-methylphenoxy)piperidin-1-yl]ethanone?
2-(4-methyl-1,4-diazepan-1-yl)-1-[4-(2-methylphenoxy)piperidin-1-yl]ethanone has a molecular weight of 345.49 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-1,4-diazepan-1-yl)-1-[4-(2-methylphenoxy)piperidin-1-yl]ethanone is sourced from PubChem (CID 90650172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).