3-anilino-2-[(3,5-dimethoxy-4-pyrrol-1-ylphenyl)methyl]prop-2-enenitrile

C22H21N3O2 — CID 70418543

IUPAC3-anilino-2-[(3,5-dimethoxy-4-pyrrol-1-ylphenyl)methyl]prop-2-enenitrile
SMILESCOc1cc(CC(C#N)=CNc2ccccc2)cc(OC)c1-n1cccc1
InChIInChI=1S/C22H21N3O2/c1-26-20-13-17(14-21(27-2)22(20)25-10-6-7-11-25)12-18(15-23)16-24-19-8-4-3-5-9-19/h3-11,13-14,16,24H,12H2,1-2H3
InChIKeyCTKKPTRKUCMUMS-UHFFFAOYSA-N
MW359.43 g/mol
LogP4.56
Rot. Bonds7

About 3-anilino-2-[(3,5-dimethoxy-4-pyrrol-1-ylphenyl)methyl]prop-2-enenitrile

3-anilino-2-[(3,5-dimethoxy-4-pyrrol-1-ylphenyl)methyl]prop-2-enenitrile (PubChem CID 70418543) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 3-anilino-2-[(3,5-dimethoxy-4-pyrrol-1-ylphenyl)methyl]prop-2-enenitrile.

Molecular Properties

Compound Name3-anilino-2-[(3,5-dimethoxy-4-pyrrol-1-ylphenyl)methyl]prop-2-enenitrile
PubChem CID70418543
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name3-anilino-2-[(3,5-dimethoxy-4-pyrrol-1-ylphenyl)methyl]prop-2-enenitrile
SMILESCOc1cc(CC(C#N)=CNc2ccccc2)cc(OC)c1-n1cccc1
InChIInChI=1S/C22H21N3O2/c1-26-20-13-17(14-21(27-2)22(20)25-10-6-7-11-25)12-18(15-23)16-24-19-8-4-3-5-9-19/h3-11,13-14,16,24H,12H2,1-2H3
InChIKeyCTKKPTRKUCMUMS-UHFFFAOYSA-N
XLogP4.56
TPSA59.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-anilino-2-[(3,5-dimethoxy-4-pyrrol-1-ylphenyl)methyl]prop-2-enenitrile 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

2-[(4-amino-3,5-dimethylphenyl)methyl]-3-anilinoprop-2-enenitrile
CID 70418802
N-[4-[(Z)-3-anilino-2-cyanoprop-2-enyl]-2,6-bis(prop-2-enoxy)phenyl]acetamide
CID 21280982
(Z)-3-anilino-2-[(2-methoxy-4-methylquinolin-7-yl)methyl]prop-2-enenitrile
CID 14570317
2-[(4-fluoro-3,5-dimethoxyphenyl)methyl]-3-methoxyprop-2-enenitrile
CID 70617725
3-anilino-2-[(1-methylindol-3-yl)methyl]prop-2-enenitrile
CID 67936950
(Z)-3-(2-methoxyethoxy)-2-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enenitrile
CID 70630051
(Z)-2-[[3-methoxy-4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]methyl]-3-morpholin-4-ylprop-2-enenitrile
CID 10917429
(E)-3-anilino-2-[(5,6-dimethoxy-2-propan-2-yl-3-pyridinyl)oxy]prop-2-enenitrile
CID 130435930
4-[[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzamide
CID 108836388
2-benzyl-3-ethoxyprop-2-enenitrile
CID 54191127
(Z)-3-(4-anilinoanilino)-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108825933
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]prop-2-enenitrile
CID 108861447

Frequently Asked Questions

What is the IUPAC name of 3-anilino-2-[(3,5-dimethoxy-4-pyrrol-1-ylphenyl)methyl]prop-2-enenitrile?
The IUPAC name of 3-anilino-2-[(3,5-dimethoxy-4-pyrrol-1-ylphenyl)methyl]prop-2-enenitrile (CID 70418543) is 3-anilino-2-[(3,5-dimethoxy-4-pyrrol-1-ylphenyl)methyl]prop-2-enenitrile.
What is the SMILES notation for 3-anilino-2-[(3,5-dimethoxy-4-pyrrol-1-ylphenyl)methyl]prop-2-enenitrile?
The canonical SMILES for 3-anilino-2-[(3,5-dimethoxy-4-pyrrol-1-ylphenyl)methyl]prop-2-enenitrile is COc1cc(CC(C#N)=CNc2ccccc2)cc(OC)c1-n1cccc1.
What is the InChIKey of 3-anilino-2-[(3,5-dimethoxy-4-pyrrol-1-ylphenyl)methyl]prop-2-enenitrile?
The InChIKey is CTKKPTRKUCMUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2/c1-26-20-13-17(14-21(27-2)22(20)25-10-6-7-11-25)12-18(15-23)16-24-19-8-4-3-5-9-19/h3-11,13-14,16,24H,12H2,1-2H3.
What are the key properties of 3-anilino-2-[(3,5-dimethoxy-4-pyrrol-1-ylphenyl)methyl]prop-2-enenitrile?
3-anilino-2-[(3,5-dimethoxy-4-pyrrol-1-ylphenyl)methyl]prop-2-enenitrile has a molecular weight of 359.43 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-2-[(3,5-dimethoxy-4-pyrrol-1-ylphenyl)methyl]prop-2-enenitrile is sourced from PubChem (CID 70418543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).