4-[[4-[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile

C25H29N3O3 — CID 37278246

IUPAC4-[[4-[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESC=CCc1ccc(OCC(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)c(OC)c1
InChIInChI=1S/C25H29N3O3/c1-3-5-20-10-11-23(24(16-20)30-2)31-19-25(29)28-13-4-12-27(14-15-28)18-22-8-6-21(17-26)7-9-22/h3,6-11,16H,1,4-5,12-15,18-19H2,2H3
InChIKeyHTBQXVBAZRRSSV-UHFFFAOYSA-N
MW419.53 g/mol
LogP3.41
Rot. Bonds8

About 4-[[4-[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile

4-[[4-[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile (PubChem CID 37278246) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 4-[[4-[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
PubChem CID37278246
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name4-[[4-[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESC=CCc1ccc(OCC(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)c(OC)c1
InChIInChI=1S/C25H29N3O3/c1-3-5-20-10-11-23(24(16-20)30-2)31-19-25(29)28-13-4-12-27(14-15-28)18-22-8-6-21(17-26)7-9-22/h3,6-11,16H,1,4-5,12-15,18-19H2,2H3
InChIKeyHTBQXVBAZRRSSV-UHFFFAOYSA-N
XLogP3.41
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[2-(4-acetyl-2-methoxyphenoxy)acetyl]piperazin-1-yl]methyl]benzonitrile
CID 55338515
4-[[4-[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetyl]piperazin-1-yl]methyl]benzonitrile
CID 17463724
4-[4-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-4-oxobutoxy]-3-methoxybenzonitrile
CID 46471092
2-(2-methoxy-4-prop-2-enylphenoxy)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
CID 134041956
3-methoxy-4-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 51173931
4-[[4-[2-(4-acetylphenoxy)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 31342765
(4-cyanophenyl)methyl 2-(2-methoxy-4-prop-2-enylphenoxy)acetate
CID 7804150
3-methoxy-4-[2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethoxy]benzonitrile
CID 78824416
4-[[4-[2-(2-bromo-4-fluorophenoxy)acetyl]piperazin-1-yl]methyl]benzonitrile
CID 18111009
4-[[4-[2-(3-fluoro-4-methoxyphenyl)acetyl]piperazin-1-yl]methyl]benzonitrile
CID 17490595
4-[2-[4-(2-hydroxypropyl)piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile
CID 56802461
4-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzoic acid
CID 22265114

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile (CID 37278246) is 4-[[4-[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile is C=CCc1ccc(OCC(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)c(OC)c1.
What is the InChIKey of 4-[[4-[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The InChIKey is HTBQXVBAZRRSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-3-5-20-10-11-23(24(16-20)30-2)31-19-25(29)28-13-4-12-27(14-15-28)18-22-8-6-21(17-26)7-9-22/h3,6-11,16H,1,4-5,12-15,18-19H2,2H3.
What are the key properties of 4-[[4-[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
4-[[4-[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile has a molecular weight of 419.53 g/mol, XLogP of 3.41, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile is sourced from PubChem (CID 37278246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).