2-[4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-2,6-dimethoxyphenoxy]acetamide

C23H26N4O5 — CID 55715861

IUPAC2-[4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-2,6-dimethoxyphenoxy]acetamide
SMILESCOc1cc(C(=O)N2CCCN(c3ccc(C#N)cc3)CC2)cc(OC)c1OCC(N)=O
InChIInChI=1S/C23H26N4O5/c1-30-19-12-17(13-20(31-2)22(19)32-15-21(25)28)23(29)27-9-3-8-26(10-11-27)18-6-4-16(14-24)5-7-18/h4-7,12-13H,3,8-11,15H2,1-2H3,(H2,25,28)
InChIKeyLGVSFDOUOJEJSH-UHFFFAOYSA-N
MW438.48 g/mol
LogP1.79
Rot. Bonds7

About 2-[4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-2,6-dimethoxyphenoxy]acetamide

2-[4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-2,6-dimethoxyphenoxy]acetamide (PubChem CID 55715861) has the molecular formula C23H26N4O5 and a molecular weight of 438.48 g/mol. Its IUPAC name is 2-[4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-2,6-dimethoxyphenoxy]acetamide.

Molecular Properties

Compound Name2-[4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-2,6-dimethoxyphenoxy]acetamide
PubChem CID55715861
Molecular FormulaC23H26N4O5
Molecular Weight438.48 g/mol
Exact Mass438.19
IUPAC Name2-[4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-2,6-dimethoxyphenoxy]acetamide
SMILESCOc1cc(C(=O)N2CCCN(c3ccc(C#N)cc3)CC2)cc(OC)c1OCC(N)=O
InChIInChI=1S/C23H26N4O5/c1-30-19-12-17(13-20(31-2)22(19)32-15-21(25)28)23(29)27-9-3-8-26(10-11-27)18-6-4-16(14-24)5-7-18/h4-7,12-13H,3,8-11,15H2,1-2H3,(H2,25,28)
InChIKeyLGVSFDOUOJEJSH-UHFFFAOYSA-N
XLogP1.79
TPSA118.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-(3-bromo-4-ethoxy-5-methoxybenzoyl)-1,4-diazepan-1-yl]benzonitrile
CID 55716252
4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]benzonitrile
CID 113081043
4-[4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]phenoxy]benzamide
CID 56548837
5-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-cyclopropyl-2-methoxybenzenesulfonamide
CID 55716174
[4-(4-methylphenyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 28760
2-[2,6-dimethoxy-4-(3-methylpiperidine-1-carbonyl)phenoxy]acetamide
CID 51265105
4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 55720757
4-[4-[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]benzonitrile
CID 55716157
2-[2-methoxy-4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]phenoxy]acetamide
CID 9089096
2-(4-cyano-2-iodo-6-methoxyphenoxy)acetamide
CID 19617721
2-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2,6-dimethoxyphenoxy]acetamide
CID 9490022
2-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2,6-dimethoxyphenoxy]acetamide
CID 9490021

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-2,6-dimethoxyphenoxy]acetamide?
The IUPAC name of 2-[4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-2,6-dimethoxyphenoxy]acetamide (CID 55715861) is 2-[4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-2,6-dimethoxyphenoxy]acetamide.
What is the SMILES notation for 2-[4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-2,6-dimethoxyphenoxy]acetamide?
The canonical SMILES for 2-[4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-2,6-dimethoxyphenoxy]acetamide is COc1cc(C(=O)N2CCCN(c3ccc(C#N)cc3)CC2)cc(OC)c1OCC(N)=O.
What is the InChIKey of 2-[4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-2,6-dimethoxyphenoxy]acetamide?
The InChIKey is LGVSFDOUOJEJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O5/c1-30-19-12-17(13-20(31-2)22(19)32-15-21(25)28)23(29)27-9-3-8-26(10-11-27)18-6-4-16(14-24)5-7-18/h4-7,12-13H,3,8-11,15H2,1-2H3,(H2,25,28).
What are the key properties of 2-[4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-2,6-dimethoxyphenoxy]acetamide?
2-[4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-2,6-dimethoxyphenoxy]acetamide has a molecular weight of 438.48 g/mol, XLogP of 1.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-2,6-dimethoxyphenoxy]acetamide is sourced from PubChem (CID 55715861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).