4-[[3-[2-(diethylamino)ethoxy]-5-[2-(4-isocyanophenyl)acetyl]phenoxy]methyl]benzonitrile

C29H29N3O3 — CID 148740531

IUPAC4-[[3-[2-(diethylamino)ethoxy]-5-[2-(4-isocyanophenyl)acetyl]phenoxy]methyl]benzonitrile
SMILES[C-]#[N+]c1ccc(CC(=O)c2cc(OCCN(CC)CC)cc(OCc3ccc(C#N)cc3)c2)cc1
InChIInChI=1S/C29H29N3O3/c1-4-32(5-2)14-15-34-27-17-25(29(33)16-22-10-12-26(31-3)13-11-22)18-28(19-27)35-21-24-8-6-23(20-30)7-9-24/h6-13,17-19H,4-5,14-16,21H2,1-2H3
InChIKeyOCSYYPWQWFBBMU-UHFFFAOYSA-N
MW467.57 g/mol
LogP5.83
Rot. Bonds12

About 4-[[3-[2-(diethylamino)ethoxy]-5-[2-(4-isocyanophenyl)acetyl]phenoxy]methyl]benzonitrile

4-[[3-[2-(diethylamino)ethoxy]-5-[2-(4-isocyanophenyl)acetyl]phenoxy]methyl]benzonitrile (PubChem CID 148740531) has the molecular formula C29H29N3O3 and a molecular weight of 467.57 g/mol. Its IUPAC name is 4-[[3-[2-(diethylamino)ethoxy]-5-[2-(4-isocyanophenyl)acetyl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-[2-(diethylamino)ethoxy]-5-[2-(4-isocyanophenyl)acetyl]phenoxy]methyl]benzonitrile
PubChem CID148740531
Molecular FormulaC29H29N3O3
Molecular Weight467.57 g/mol
Exact Mass467.22
IUPAC Name4-[[3-[2-(diethylamino)ethoxy]-5-[2-(4-isocyanophenyl)acetyl]phenoxy]methyl]benzonitrile
SMILES[C-]#[N+]c1ccc(CC(=O)c2cc(OCCN(CC)CC)cc(OCc3ccc(C#N)cc3)c2)cc1
InChIInChI=1S/C29H29N3O3/c1-4-32(5-2)14-15-34-27-17-25(29(33)16-22-10-12-26(31-3)13-11-22)18-28(19-27)35-21-24-8-6-23(20-30)7-9-24/h6-13,17-19H,4-5,14-16,21H2,1-2H3
InChIKeyOCSYYPWQWFBBMU-UHFFFAOYSA-N
XLogP5.83
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[3-[2-(diethylamino)ethoxy]-5-[2-(4-isocyanophenyl)acetyl]phenoxy]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[3-[2-(4-isocyanophenyl)acetyl]-5-prop-2-enoxyphenoxy]methyl]benzonitrile
CID 152904620
diethyl 5-[(4-cyanophenyl)methoxy]benzene-1,3-dicarboxylate
CID 7643441
4-[(3,5-dimethoxyphenoxy)methyl]benzonitrile
CID 7707174
ethyl 3-[5-[(4-cyanophenoxy)methyl]-3-[(4-isocyanophenyl)methoxy]-2-methyl-4-pyridinyl]propanoate
CID 58636743
3-[2-(diethylamino)ethoxy]benzonitrile
CID 22683313
[5-[(4-isocyanophenyl)methoxy]-4,6-dimethyl-3-pyridinyl]methanol;4-[[5-[(4-isocyanophenyl)methoxy]-4,6-dimethyl-3-pyridinyl]methoxy]benzonitrile
CID 162236564
4-[(4-cyanophenoxy)methyl]benzonitrile
CID 7894350
4-[(E)-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]benzonitrile
CID 139774948
1,2-bis(4-propoxyphenyl)ethanone
CID 58229205
4-[(4-cyanophenoxy)methyl]benzamide
CID 11831905
1-[3-[2-(dibenzylamino)ethoxy]phenyl]-2-(3-phenylmethoxyphenyl)ethanone
CID 173192077
3-(diethylamino)-1-(4-propoxyphenyl)propan-1-one
CID 3056738

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-(diethylamino)ethoxy]-5-[2-(4-isocyanophenyl)acetyl]phenoxy]methyl]benzonitrile?
The IUPAC name of 4-[[3-[2-(diethylamino)ethoxy]-5-[2-(4-isocyanophenyl)acetyl]phenoxy]methyl]benzonitrile (CID 148740531) is 4-[[3-[2-(diethylamino)ethoxy]-5-[2-(4-isocyanophenyl)acetyl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 4-[[3-[2-(diethylamino)ethoxy]-5-[2-(4-isocyanophenyl)acetyl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 4-[[3-[2-(diethylamino)ethoxy]-5-[2-(4-isocyanophenyl)acetyl]phenoxy]methyl]benzonitrile is [C-]#[N+]c1ccc(CC(=O)c2cc(OCCN(CC)CC)cc(OCc3ccc(C#N)cc3)c2)cc1.
What is the InChIKey of 4-[[3-[2-(diethylamino)ethoxy]-5-[2-(4-isocyanophenyl)acetyl]phenoxy]methyl]benzonitrile?
The InChIKey is OCSYYPWQWFBBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O3/c1-4-32(5-2)14-15-34-27-17-25(29(33)16-22-10-12-26(31-3)13-11-22)18-28(19-27)35-21-24-8-6-23(20-30)7-9-24/h6-13,17-19H,4-5,14-16,21H2,1-2H3.
What are the key properties of 4-[[3-[2-(diethylamino)ethoxy]-5-[2-(4-isocyanophenyl)acetyl]phenoxy]methyl]benzonitrile?
4-[[3-[2-(diethylamino)ethoxy]-5-[2-(4-isocyanophenyl)acetyl]phenoxy]methyl]benzonitrile has a molecular weight of 467.57 g/mol, XLogP of 5.83, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2-(diethylamino)ethoxy]-5-[2-(4-isocyanophenyl)acetyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 148740531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).