3-(4-chlorophenoxy)-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-one

C22H27ClN2O3 — CID 55712977

IUPAC3-(4-chlorophenoxy)-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCOc1ccc(CN2CCCN(C(=O)CCOc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C22H27ClN2O3/c1-27-20-7-3-18(4-8-20)17-24-12-2-13-25(15-14-24)22(26)11-16-28-21-9-5-19(23)6-10-21/h3-10H,2,11-17H2,1H3
InChIKeyLTOCUZVEDOROGM-UHFFFAOYSA-N
MW402.92 g/mol
LogP3.85
Rot. Bonds7

About 3-(4-chlorophenoxy)-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-one

3-(4-chlorophenoxy)-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-one (PubChem CID 55712977) has the molecular formula C22H27ClN2O3 and a molecular weight of 402.92 g/mol. Its IUPAC name is 3-(4-chlorophenoxy)-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-chlorophenoxy)-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
PubChem CID55712977
Molecular FormulaC22H27ClN2O3
Molecular Weight402.92 g/mol
Exact Mass402.17
IUPAC Name3-(4-chlorophenoxy)-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCOc1ccc(CN2CCCN(C(=O)CCOc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C22H27ClN2O3/c1-27-20-7-3-18(4-8-20)17-24-12-2-13-25(15-14-24)22(26)11-16-28-21-9-5-19(23)6-10-21/h3-10H,2,11-17H2,1H3
InChIKeyLTOCUZVEDOROGM-UHFFFAOYSA-N
XLogP3.85
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.92
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 51292547
1-[4-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one
CID 55909848
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone;oxalic acid
CID 2878289
1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-fluorophenoxy)propan-1-one
CID 134010089
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
1-[4-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethoxy]phenyl]propan-1-one
CID 46422165
1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pentan-1-one
CID 110398877
1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
CID 108547297
1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 110398874
(5-chloro-2-hydroxyphenyl)-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 30953364
1,4,7-tris[(4-methoxyphenyl)methyl]-1,4,7-triazecane
CID 66887441

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenoxy)-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 3-(4-chlorophenoxy)-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-one (CID 55712977) is 3-(4-chlorophenoxy)-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-chlorophenoxy)-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 3-(4-chlorophenoxy)-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-one is COc1ccc(CN2CCCN(C(=O)CCOc3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 3-(4-chlorophenoxy)-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is LTOCUZVEDOROGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O3/c1-27-20-7-3-18(4-8-20)17-24-12-2-13-25(15-14-24)22(26)11-16-28-21-9-5-19(23)6-10-21/h3-10H,2,11-17H2,1H3.
What are the key properties of 3-(4-chlorophenoxy)-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-one?
3-(4-chlorophenoxy)-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 402.92 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenoxy)-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 55712977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).