N-[(3-cyanophenyl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-prop-2-enylcyclopropane-1-carboxamide

C21H26N2O — CID 60600199

IUPACN-[(3-cyanophenyl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-prop-2-enylcyclopropane-1-carboxamide
SMILESC=CCN(Cc1cccc(C#N)c1)C(=O)C1C(C=C(C)C)C1(C)C
InChIInChI=1S/C21H26N2O/c1-6-10-23(14-17-9-7-8-16(12-17)13-22)20(24)19-18(11-15(2)3)21(19,4)5/h6-9,11-12,18-19H,1,10,14H2,2-5H3
InChIKeyOYPFHLGQOUVPEC-UHFFFAOYSA-N
MW322.45 g/mol
LogP4.31
Rot. Bonds6

About N-[(3-cyanophenyl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-prop-2-enylcyclopropane-1-carboxamide

N-[(3-cyanophenyl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-prop-2-enylcyclopropane-1-carboxamide (PubChem CID 60600199) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is N-[(3-cyanophenyl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-prop-2-enylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(3-cyanophenyl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-prop-2-enylcyclopropane-1-carboxamide
PubChem CID60600199
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC NameN-[(3-cyanophenyl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-prop-2-enylcyclopropane-1-carboxamide
SMILESC=CCN(Cc1cccc(C#N)c1)C(=O)C1C(C=C(C)C)C1(C)C
InChIInChI=1S/C21H26N2O/c1-6-10-23(14-17-9-7-8-16(12-17)13-22)20(24)19-18(11-15(2)3)21(19,4)5/h6-9,11-12,18-19H,1,10,14H2,2-5H3
InChIKeyOYPFHLGQOUVPEC-UHFFFAOYSA-N
XLogP4.31
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[[[(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-methylamino]methyl]benzamide
CID 97022015
4-(1-cyanocyclopropyl)-N-[(3-cyanophenyl)methyl]-N-prop-2-enylbenzamide
CID 122135391
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
1-[(3-cyanophenyl)methyl]-3-[(1R,2R)-2-methoxycyclohexyl]-1-prop-2-enylurea
CID 96565805
1-[(3-cyanophenyl)methyl]-3-(2,3-dihydro-1H-inden-5-ylmethyl)-1-prop-2-enylurea
CID 86864386
benzyl 4-[(3-cyanophenyl)methyl-prop-2-enylcarbamoyl]piperidine-1-carboxylate
CID 60599748
4-[[(3-cyanophenyl)methyl-prop-2-enylcarbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122024960
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
3-[(3-cyanophenyl)methyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea
CID 111424158
N-[(3-cyanophenyl)methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-prop-2-enylpropanamide
CID 60599963

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyanophenyl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-prop-2-enylcyclopropane-1-carboxamide?
The IUPAC name of N-[(3-cyanophenyl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-prop-2-enylcyclopropane-1-carboxamide (CID 60600199) is N-[(3-cyanophenyl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-prop-2-enylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[(3-cyanophenyl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-prop-2-enylcyclopropane-1-carboxamide?
The canonical SMILES for N-[(3-cyanophenyl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-prop-2-enylcyclopropane-1-carboxamide is C=CCN(Cc1cccc(C#N)c1)C(=O)C1C(C=C(C)C)C1(C)C.
What is the InChIKey of N-[(3-cyanophenyl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-prop-2-enylcyclopropane-1-carboxamide?
The InChIKey is OYPFHLGQOUVPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O/c1-6-10-23(14-17-9-7-8-16(12-17)13-22)20(24)19-18(11-15(2)3)21(19,4)5/h6-9,11-12,18-19H,1,10,14H2,2-5H3.
What are the key properties of N-[(3-cyanophenyl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-prop-2-enylcyclopropane-1-carboxamide?
N-[(3-cyanophenyl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-prop-2-enylcyclopropane-1-carboxamide has a molecular weight of 322.45 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyanophenyl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-prop-2-enylcyclopropane-1-carboxamide is sourced from PubChem (CID 60600199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).