1-[4-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethoxy]phenyl]propan-1-one

C24H30N2O4 — CID 46422165

IUPAC1-[4-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethoxy]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(OCC(=O)N2CCCN(Cc3ccc(OC)cc3)CC2)cc1
InChIInChI=1S/C24H30N2O4/c1-3-23(27)20-7-11-22(12-8-20)30-18-24(28)26-14-4-13-25(15-16-26)17-19-5-9-21(29-2)10-6-19/h5-12H,3-4,13-18H2,1-2H3
InChIKeyGMZHKFZYZQVLID-UHFFFAOYSA-N
MW410.51 g/mol
LogP3.40
Rot. Bonds8

About 1-[4-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethoxy]phenyl]propan-1-one

1-[4-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethoxy]phenyl]propan-1-one (PubChem CID 46422165) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is 1-[4-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethoxy]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethoxy]phenyl]propan-1-one
PubChem CID46422165
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Name1-[4-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethoxy]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(OCC(=O)N2CCCN(Cc3ccc(OC)cc3)CC2)cc1
InChIInChI=1S/C24H30N2O4/c1-3-23(27)20-7-11-22(12-8-20)30-18-24(28)26-14-4-13-25(15-16-26)17-19-5-9-21(29-2)10-6-19/h5-12H,3-4,13-18H2,1-2H3
InChIKeyGMZHKFZYZQVLID-UHFFFAOYSA-N
XLogP3.40
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethoxy]phenyl]propan-1-one
CID 134061611
1-[4-[2-oxo-2-[4-[2-(4-propanoylphenoxy)acetyl]piperazin-1-yl]ethoxy]phenyl]propan-1-one
CID 17234094
1-[4-[2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethoxy]phenyl]propan-1-one
CID 55372379
2-[4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 138380921
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone;oxalic acid
CID 2878289
1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 110398874
4-[[4-[2-(4-acetylphenoxy)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 31342765
2-(4-ethoxyphenyl)sulfanyl-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 55518199
4-butoxy-N-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 30953662
3-(4-chlorophenoxy)-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 55712977
1-(4-methoxyphenyl)-2-[4-(2-phenoxyacetyl)piperazin-1-yl]ethanone
CID 110359047
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 51292547

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethoxy]phenyl]propan-1-one?
The IUPAC name of 1-[4-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethoxy]phenyl]propan-1-one (CID 46422165) is 1-[4-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethoxy]phenyl]propan-1-one.
What is the SMILES notation for 1-[4-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethoxy]phenyl]propan-1-one?
The canonical SMILES for 1-[4-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethoxy]phenyl]propan-1-one is CCC(=O)c1ccc(OCC(=O)N2CCCN(Cc3ccc(OC)cc3)CC2)cc1.
What is the InChIKey of 1-[4-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethoxy]phenyl]propan-1-one?
The InChIKey is GMZHKFZYZQVLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O4/c1-3-23(27)20-7-11-22(12-8-20)30-18-24(28)26-14-4-13-25(15-16-26)17-19-5-9-21(29-2)10-6-19/h5-12H,3-4,13-18H2,1-2H3.
What are the key properties of 1-[4-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethoxy]phenyl]propan-1-one?
1-[4-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethoxy]phenyl]propan-1-one has a molecular weight of 410.51 g/mol, XLogP of 3.40, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethoxy]phenyl]propan-1-one is sourced from PubChem (CID 46422165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).