3-[3-[4-(2,5-dihydropyrrole-1-carbonyl)-3-methylphenyl]prop-2-ynylamino]benzonitrile

C22H19N3O — CID 22241133

IUPAC3-[3-[4-(2,5-dihydropyrrole-1-carbonyl)-3-methylphenyl]prop-2-ynylamino]benzonitrile
SMILESCc1cc(C#CCNc2cccc(C#N)c2)ccc1C(=O)N1CC=CC1
InChIInChI=1S/C22H19N3O/c1-17-14-18(9-10-21(17)22(26)25-12-2-3-13-25)7-5-11-24-20-8-4-6-19(15-20)16-23/h2-4,6,8-10,14-15,24H,11-13H2,1H3
InChIKeyQTPOLNHUVADSHF-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.34
Rot. Bonds3

About 3-[3-[4-(2,5-dihydropyrrole-1-carbonyl)-3-methylphenyl]prop-2-ynylamino]benzonitrile

3-[3-[4-(2,5-dihydropyrrole-1-carbonyl)-3-methylphenyl]prop-2-ynylamino]benzonitrile (PubChem CID 22241133) has the molecular formula C22H19N3O and a molecular weight of 341.41 g/mol. Its IUPAC name is 3-[3-[4-(2,5-dihydropyrrole-1-carbonyl)-3-methylphenyl]prop-2-ynylamino]benzonitrile.

Molecular Properties

Compound Name3-[3-[4-(2,5-dihydropyrrole-1-carbonyl)-3-methylphenyl]prop-2-ynylamino]benzonitrile
PubChem CID22241133
Molecular FormulaC22H19N3O
Molecular Weight341.41 g/mol
Exact Mass341.15
IUPAC Name3-[3-[4-(2,5-dihydropyrrole-1-carbonyl)-3-methylphenyl]prop-2-ynylamino]benzonitrile
SMILESCc1cc(C#CCNc2cccc(C#N)c2)ccc1C(=O)N1CC=CC1
InChIInChI=1S/C22H19N3O/c1-17-14-18(9-10-21(17)22(26)25-12-2-3-13-25)7-5-11-24-20-8-4-6-19(15-20)16-23/h2-4,6,8-10,14-15,24H,11-13H2,1H3
InChIKeyQTPOLNHUVADSHF-UHFFFAOYSA-N
XLogP3.34
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[3-cyano-N-[3-[4-(2,5-dihydropyrrole-1-carbonyl)-3-methylphenyl]prop-2-ynyl]anilino]propanoate
CID 22241051
4-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidamide
CID 18404907
N-[3-(2-cyanoethylamino)-1-(3-cyanophenyl)-3-oxopropyl]-4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzamide
CID 22600483
3-[3-[4-(2,5-dihydropyrrole-1-carbonyl)-3-methylphenyl]prop-2-ynyl-methylamino]benzenecarboximidamide;hydrochloride
CID 22241128
3-[[2-(4-methylphenyl)-2-oxoethyl]amino]benzonitrile
CID 82119294
N-[3-[(4-cyano-2-methylphenyl)methylamino]phenyl]acetamide
CID 114479664
[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-morpholin-4-ylmethanone
CID 18404856
N-(3-cyanophenyl)-2-[3-methyl-2-(pyrrolidine-1-carbonyl)anilino]acetamide
CID 47063880
3-[(2,4,5-trimethylphenyl)methylamino]benzonitrile
CID 43762516
methyl 3-(3-cyanoanilino)propanoate;hydrochloride
CID 69208623
4-[(4-cyano-2-methylphenyl)methylamino]benzamide
CID 114479640
butyl N-[4-[3-[3-methyl-4-(morpholine-4-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidoyl]carbamate
CID 173277542

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(2,5-dihydropyrrole-1-carbonyl)-3-methylphenyl]prop-2-ynylamino]benzonitrile?
The IUPAC name of 3-[3-[4-(2,5-dihydropyrrole-1-carbonyl)-3-methylphenyl]prop-2-ynylamino]benzonitrile (CID 22241133) is 3-[3-[4-(2,5-dihydropyrrole-1-carbonyl)-3-methylphenyl]prop-2-ynylamino]benzonitrile.
What is the SMILES notation for 3-[3-[4-(2,5-dihydropyrrole-1-carbonyl)-3-methylphenyl]prop-2-ynylamino]benzonitrile?
The canonical SMILES for 3-[3-[4-(2,5-dihydropyrrole-1-carbonyl)-3-methylphenyl]prop-2-ynylamino]benzonitrile is Cc1cc(C#CCNc2cccc(C#N)c2)ccc1C(=O)N1CC=CC1.
What is the InChIKey of 3-[3-[4-(2,5-dihydropyrrole-1-carbonyl)-3-methylphenyl]prop-2-ynylamino]benzonitrile?
The InChIKey is QTPOLNHUVADSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O/c1-17-14-18(9-10-21(17)22(26)25-12-2-3-13-25)7-5-11-24-20-8-4-6-19(15-20)16-23/h2-4,6,8-10,14-15,24H,11-13H2,1H3.
What are the key properties of 3-[3-[4-(2,5-dihydropyrrole-1-carbonyl)-3-methylphenyl]prop-2-ynylamino]benzonitrile?
3-[3-[4-(2,5-dihydropyrrole-1-carbonyl)-3-methylphenyl]prop-2-ynylamino]benzonitrile has a molecular weight of 341.41 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(2,5-dihydropyrrole-1-carbonyl)-3-methylphenyl]prop-2-ynylamino]benzonitrile is sourced from PubChem (CID 22241133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).