(3-ethoxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone

C15H22N2O2 — CID 6470760

IUPAC(3-ethoxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCCOc1cccc(C(=O)N2CCCN(C)CC2)c1
InChIInChI=1S/C15H22N2O2/c1-3-19-14-7-4-6-13(12-14)15(18)17-9-5-8-16(2)10-11-17/h4,6-7,12H,3,5,8-11H2,1-2H3
InChIKeyCSJODOLFACJFGN-UHFFFAOYSA-N
MW262.35 g/mol
LogP1.86
Rot. Bonds3

About (3-ethoxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone

(3-ethoxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 6470760) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is (3-ethoxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(3-ethoxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID6470760
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name(3-ethoxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCCOc1cccc(C(=O)N2CCCN(C)CC2)c1
InChIInChI=1S/C15H22N2O2/c1-3-19-14-7-4-6-13(12-14)15(18)17-9-5-8-16(2)10-11-17/h4,6-7,12H,3,5,8-11H2,1-2H3
InChIKeyCSJODOLFACJFGN-UHFFFAOYSA-N
XLogP1.86
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-ethoxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (3-ethoxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone (CID 6470760) is (3-ethoxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (3-ethoxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (3-ethoxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone is CCOc1cccc(C(=O)N2CCCN(C)CC2)c1.
What is the InChIKey of (3-ethoxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is CSJODOLFACJFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-3-19-14-7-4-6-13(12-14)15(18)17-9-5-8-16(2)10-11-17/h4,6-7,12H,3,5,8-11H2,1-2H3.
What are the key properties of (3-ethoxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone?
(3-ethoxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 262.35 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 6470760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).