4-[(4-ethoxy-2,3-difluorophenyl)methyl-[(3R)-3-ethoxy-3-[4-(methylamino)but-2-ynoxy]propyl]amino]benzonitrile

C26H31F2N3O3 — CID 176963513

IUPAC4-[(4-ethoxy-2,3-difluorophenyl)methyl-[(3R)-3-ethoxy-3-[4-(methylamino)but-2-ynoxy]propyl]amino]benzonitrile
SMILESCCOc1ccc(CN(CC[C@H](OCC)OCC#CCNC)c2ccc(C#N)cc2)c(F)c1F
InChIInChI=1S/C26H31F2N3O3/c1-4-32-23-13-10-21(25(27)26(23)28)19-31(22-11-8-20(18-29)9-12-22)16-14-24(33-5-2)34-17-7-6-15-30-3/h8-13,24,30H,4-5,14-17,19H2,1-3H3/t24-/m1/s1
InChIKeyXJWQPTFIVZNQGC-XMMPIXPASA-N
MW471.55 g/mol
LogP4.23
Rot. Bonds13

About 4-[(4-ethoxy-2,3-difluorophenyl)methyl-[(3R)-3-ethoxy-3-[4-(methylamino)but-2-ynoxy]propyl]amino]benzonitrile

4-[(4-ethoxy-2,3-difluorophenyl)methyl-[(3R)-3-ethoxy-3-[4-(methylamino)but-2-ynoxy]propyl]amino]benzonitrile (PubChem CID 176963513) has the molecular formula C26H31F2N3O3 and a molecular weight of 471.55 g/mol. Its IUPAC name is 4-[(4-ethoxy-2,3-difluorophenyl)methyl-[(3R)-3-ethoxy-3-[4-(methylamino)but-2-ynoxy]propyl]amino]benzonitrile.

Molecular Properties

Compound Name4-[(4-ethoxy-2,3-difluorophenyl)methyl-[(3R)-3-ethoxy-3-[4-(methylamino)but-2-ynoxy]propyl]amino]benzonitrile
PubChem CID176963513
Molecular FormulaC26H31F2N3O3
Molecular Weight471.55 g/mol
Exact Mass471.23
IUPAC Name4-[(4-ethoxy-2,3-difluorophenyl)methyl-[(3R)-3-ethoxy-3-[4-(methylamino)but-2-ynoxy]propyl]amino]benzonitrile
SMILESCCOc1ccc(CN(CC[C@H](OCC)OCC#CCNC)c2ccc(C#N)cc2)c(F)c1F
InChIInChI=1S/C26H31F2N3O3/c1-4-32-23-13-10-21(25(27)26(23)28)19-31(22-11-8-20(18-29)9-12-22)16-14-24(33-5-2)34-17-7-6-15-30-3/h8-13,24,30H,4-5,14-17,19H2,1-3H3/t24-/m1/s1
InChIKeyXJWQPTFIVZNQGC-XMMPIXPASA-N
XLogP4.23
TPSA66.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[(4-ethoxy-2,3-difluorophenyl)methyl-[(3R)-3-ethoxy-3-[4-(methylamino)but-2-ynoxy]propyl]amino]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-[2-[5-[(tert-butylamino)methyl]-5-methyl-1,3-dioxan-2-yl]ethyl-[(4-ethoxy-2,3-difluorophenyl)methyl]amino]benzonitrile
CID 176963330
4-[(5-amino-2-ethoxyphenyl)methyl-methylamino]benzonitrile
CID 62970763
N-[(2S)-1-(4-cyanoanilino)-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide
CID 2555538
4-[(4-bromo-1-tritylimidazol-2-yl)-[(4-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]benzonitrile
CID 69141287
6-ethoxy-2,3-difluorobenzonitrile
CID 119017576
4-(2-amino-5-ethoxy-4-fluoro-N-methylanilino)benzonitrile
CID 63593061
2-(4-cyanophenoxy)-N-[(2-fluorophenyl)methyl]-N-methylacetamide
CID 2527758
N-[(4-cyanophenyl)methyl]-3,4-diethoxy-N-methylbenzamide
CID 39858958
3-(4-cyanophenyl)-1-(2,2-diethoxyethyl)-1-(2-phenylethyl)urea
CID 3742710
N-(4-cyanophenyl)-3,4,5-triethoxybenzamide
CID 1129663
4-cyano-N-(2,2-diethoxyethyl)benzamide
CID 78909770
(2S)-N-[(4-cyanophenyl)methyl]-2-[2,6-difluoro-3-(hydroxymethyl)phenyl]-2-ethoxyacetamide
CID 69290606

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethoxy-2,3-difluorophenyl)methyl-[(3R)-3-ethoxy-3-[4-(methylamino)but-2-ynoxy]propyl]amino]benzonitrile?
The IUPAC name of 4-[(4-ethoxy-2,3-difluorophenyl)methyl-[(3R)-3-ethoxy-3-[4-(methylamino)but-2-ynoxy]propyl]amino]benzonitrile (CID 176963513) is 4-[(4-ethoxy-2,3-difluorophenyl)methyl-[(3R)-3-ethoxy-3-[4-(methylamino)but-2-ynoxy]propyl]amino]benzonitrile.
What is the SMILES notation for 4-[(4-ethoxy-2,3-difluorophenyl)methyl-[(3R)-3-ethoxy-3-[4-(methylamino)but-2-ynoxy]propyl]amino]benzonitrile?
The canonical SMILES for 4-[(4-ethoxy-2,3-difluorophenyl)methyl-[(3R)-3-ethoxy-3-[4-(methylamino)but-2-ynoxy]propyl]amino]benzonitrile is CCOc1ccc(CN(CC[C@H](OCC)OCC#CCNC)c2ccc(C#N)cc2)c(F)c1F.
What is the InChIKey of 4-[(4-ethoxy-2,3-difluorophenyl)methyl-[(3R)-3-ethoxy-3-[4-(methylamino)but-2-ynoxy]propyl]amino]benzonitrile?
The InChIKey is XJWQPTFIVZNQGC-XMMPIXPASA-N. The full InChI is InChI=1S/C26H31F2N3O3/c1-4-32-23-13-10-21(25(27)26(23)28)19-31(22-11-8-20(18-29)9-12-22)16-14-24(33-5-2)34-17-7-6-15-30-3/h8-13,24,30H,4-5,14-17,19H2,1-3H3/t24-/m1/s1.
What are the key properties of 4-[(4-ethoxy-2,3-difluorophenyl)methyl-[(3R)-3-ethoxy-3-[4-(methylamino)but-2-ynoxy]propyl]amino]benzonitrile?
4-[(4-ethoxy-2,3-difluorophenyl)methyl-[(3R)-3-ethoxy-3-[4-(methylamino)but-2-ynoxy]propyl]amino]benzonitrile has a molecular weight of 471.55 g/mol, XLogP of 4.23, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethoxy-2,3-difluorophenyl)methyl-[(3R)-3-ethoxy-3-[4-(methylamino)but-2-ynoxy]propyl]amino]benzonitrile is sourced from PubChem (CID 176963513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).