(4-methyl-1,4-diazepan-1-yl)-(3,4,5-triethoxyphenyl)methanone

C19H30N2O4 — CID 6467745

IUPAC(4-methyl-1,4-diazepan-1-yl)-(3,4,5-triethoxyphenyl)methanone
SMILESCCOc1cc(C(=O)N2CCCN(C)CC2)cc(OCC)c1OCC
InChIInChI=1S/C19H30N2O4/c1-5-23-16-13-15(14-17(24-6-2)18(16)25-7-3)19(22)21-10-8-9-20(4)11-12-21/h13-14H,5-12H2,1-4H3
InChIKeyZWFOSEGRYBWWKC-UHFFFAOYSA-N
MW350.46 g/mol
LogP2.66
Rot. Bonds7

About (4-methyl-1,4-diazepan-1-yl)-(3,4,5-triethoxyphenyl)methanone

(4-methyl-1,4-diazepan-1-yl)-(3,4,5-triethoxyphenyl)methanone (PubChem CID 6467745) has the molecular formula C19H30N2O4 and a molecular weight of 350.46 g/mol. Its IUPAC name is (4-methyl-1,4-diazepan-1-yl)-(3,4,5-triethoxyphenyl)methanone.

Molecular Properties

Compound Name(4-methyl-1,4-diazepan-1-yl)-(3,4,5-triethoxyphenyl)methanone
PubChem CID6467745
Molecular FormulaC19H30N2O4
Molecular Weight350.46 g/mol
Exact Mass350.22
IUPAC Name(4-methyl-1,4-diazepan-1-yl)-(3,4,5-triethoxyphenyl)methanone
SMILESCCOc1cc(C(=O)N2CCCN(C)CC2)cc(OCC)c1OCC
InChIInChI=1S/C19H30N2O4/c1-5-23-16-13-15(14-17(24-6-2)18(16)25-7-3)19(22)21-10-8-9-20(4)11-12-21/h13-14H,5-12H2,1-4H3
InChIKeyZWFOSEGRYBWWKC-UHFFFAOYSA-N
XLogP2.66
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-1,4-diazepan-1-yl)-(3,4,5-triethoxyphenyl)methanone?
The IUPAC name of (4-methyl-1,4-diazepan-1-yl)-(3,4,5-triethoxyphenyl)methanone (CID 6467745) is (4-methyl-1,4-diazepan-1-yl)-(3,4,5-triethoxyphenyl)methanone.
What is the SMILES notation for (4-methyl-1,4-diazepan-1-yl)-(3,4,5-triethoxyphenyl)methanone?
The canonical SMILES for (4-methyl-1,4-diazepan-1-yl)-(3,4,5-triethoxyphenyl)methanone is CCOc1cc(C(=O)N2CCCN(C)CC2)cc(OCC)c1OCC.
What is the InChIKey of (4-methyl-1,4-diazepan-1-yl)-(3,4,5-triethoxyphenyl)methanone?
The InChIKey is ZWFOSEGRYBWWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O4/c1-5-23-16-13-15(14-17(24-6-2)18(16)25-7-3)19(22)21-10-8-9-20(4)11-12-21/h13-14H,5-12H2,1-4H3.
What are the key properties of (4-methyl-1,4-diazepan-1-yl)-(3,4,5-triethoxyphenyl)methanone?
(4-methyl-1,4-diazepan-1-yl)-(3,4,5-triethoxyphenyl)methanone has a molecular weight of 350.46 g/mol, XLogP of 2.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-1,4-diazepan-1-yl)-(3,4,5-triethoxyphenyl)methanone is sourced from PubChem (CID 6467745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).