4-(1-cyanocyclopropyl)-N-[(3-cyanophenyl)methyl]-N-prop-2-enylbenzamide

C22H19N3O — CID 122135391

IUPAC4-(1-cyanocyclopropyl)-N-[(3-cyanophenyl)methyl]-N-prop-2-enylbenzamide
SMILESC=CCN(Cc1cccc(C#N)c1)C(=O)c1ccc(C2(C#N)CC2)cc1
InChIInChI=1S/C22H19N3O/c1-2-12-25(15-18-5-3-4-17(13-18)14-23)21(26)19-6-8-20(9-7-19)22(16-24)10-11-22/h2-9,13H,1,10-12,15H2
InChIKeyNAGDYOLJADLDDN-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.94
Rot. Bonds6

About 4-(1-cyanocyclopropyl)-N-[(3-cyanophenyl)methyl]-N-prop-2-enylbenzamide

4-(1-cyanocyclopropyl)-N-[(3-cyanophenyl)methyl]-N-prop-2-enylbenzamide (PubChem CID 122135391) has the molecular formula C22H19N3O and a molecular weight of 341.41 g/mol. Its IUPAC name is 4-(1-cyanocyclopropyl)-N-[(3-cyanophenyl)methyl]-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name4-(1-cyanocyclopropyl)-N-[(3-cyanophenyl)methyl]-N-prop-2-enylbenzamide
PubChem CID122135391
Molecular FormulaC22H19N3O
Molecular Weight341.41 g/mol
Exact Mass341.15
IUPAC Name4-(1-cyanocyclopropyl)-N-[(3-cyanophenyl)methyl]-N-prop-2-enylbenzamide
SMILESC=CCN(Cc1cccc(C#N)c1)C(=O)c1ccc(C2(C#N)CC2)cc1
InChIInChI=1S/C22H19N3O/c1-2-12-25(15-18-5-3-4-17(13-18)14-23)21(26)19-6-8-20(9-7-19)22(16-24)10-11-22/h2-9,13H,1,10-12,15H2
InChIKeyNAGDYOLJADLDDN-UHFFFAOYSA-N
XLogP3.94
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-cyanophenyl)methyl]-3-(2,3-dihydro-1H-inden-5-ylmethyl)-1-prop-2-enylurea
CID 86864386
4-[[(3-cyanophenyl)methyl-prop-2-enylcarbamoyl]amino]butanoic acid
CID 122021400
1-[(3-cyanophenyl)methyl]-3-(2-methoxyethyl)-1-prop-2-enylurea
CID 47471765
N-[(3-cyanophenyl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-prop-2-enylcyclopropane-1-carboxamide
CID 60600199
4-[[(3-cyanophenyl)methyl-prop-2-enylcarbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122024960
N-[(3-cyanophenyl)methyl]-N-methylbenzamide
CID 47161976
benzyl 4-[(3-cyanophenyl)methyl-prop-2-enylcarbamoyl]piperidine-1-carboxylate
CID 60599748
3-[(3-cyanophenyl)methyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea
CID 111424158
1-[(3-cyanophenyl)methyl]-3-[(1R,2R)-2-methoxycyclohexyl]-1-prop-2-enylurea
CID 96565805
1-[(3-cyanophenyl)methyl]-3-[2-(dimethylamino)pyrimidin-5-yl]-1-prop-2-enylurea
CID 84589469
N-[(3-cyanophenyl)methyl]-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N-prop-2-enylacetamide
CID 86863483
2-chloro-N-[(1-cyanocyclohexyl)methyl]-N-[(3-cyanophenyl)methyl]acetamide
CID 166423627

Frequently Asked Questions

What is the IUPAC name of 4-(1-cyanocyclopropyl)-N-[(3-cyanophenyl)methyl]-N-prop-2-enylbenzamide?
The IUPAC name of 4-(1-cyanocyclopropyl)-N-[(3-cyanophenyl)methyl]-N-prop-2-enylbenzamide (CID 122135391) is 4-(1-cyanocyclopropyl)-N-[(3-cyanophenyl)methyl]-N-prop-2-enylbenzamide.
What is the SMILES notation for 4-(1-cyanocyclopropyl)-N-[(3-cyanophenyl)methyl]-N-prop-2-enylbenzamide?
The canonical SMILES for 4-(1-cyanocyclopropyl)-N-[(3-cyanophenyl)methyl]-N-prop-2-enylbenzamide is C=CCN(Cc1cccc(C#N)c1)C(=O)c1ccc(C2(C#N)CC2)cc1.
What is the InChIKey of 4-(1-cyanocyclopropyl)-N-[(3-cyanophenyl)methyl]-N-prop-2-enylbenzamide?
The InChIKey is NAGDYOLJADLDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O/c1-2-12-25(15-18-5-3-4-17(13-18)14-23)21(26)19-6-8-20(9-7-19)22(16-24)10-11-22/h2-9,13H,1,10-12,15H2.
What are the key properties of 4-(1-cyanocyclopropyl)-N-[(3-cyanophenyl)methyl]-N-prop-2-enylbenzamide?
4-(1-cyanocyclopropyl)-N-[(3-cyanophenyl)methyl]-N-prop-2-enylbenzamide has a molecular weight of 341.41 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyanocyclopropyl)-N-[(3-cyanophenyl)methyl]-N-prop-2-enylbenzamide is sourced from PubChem (CID 122135391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).