(Z)-3-amino-3-[5-[3-(4-cyanophenyl)-1-methylcyclopentanecarbonyl]-2,4-dimethylphenyl]-2-methylprop-2-enimidoyl cyanide;molecular hydrogen

C27H30N4O — CID 144872606

IUPAC(Z)-3-amino-3-[5-[3-(4-cyanophenyl)-1-methylcyclopentanecarbonyl]-2,4-dimethylphenyl]-2-methylprop-2-enimidoyl cyanide;molecular hydrogen
SMILES[H]/N=C(C#N)/C(C)=C(\N)c1cc(C(=O)C2(C)CCC(c3ccc(C#N)cc3)C2)c(C)cc1C.[H][H]
InChIInChI=1S/C27H28N4O.H2/c1-16-11-17(2)23(12-22(16)25(31)18(3)24(30)15-29)26(32)27(4)10-9-21(13-27)20-7-5-19(14-28)6-8-20;/h5-8,11-12,21,30H,9-10,13,31H2,1-4H3;1H/b25-18-,30-24+;
InChIKeyHCXRODZKWBHCAA-UJSUNSIPSA-N
MW426.56 g/mol
LogP5.81
Rot. Bonds5

About (Z)-3-amino-3-[5-[3-(4-cyanophenyl)-1-methylcyclopentanecarbonyl]-2,4-dimethylphenyl]-2-methylprop-2-enimidoyl cyanide;molecular hydrogen

(Z)-3-amino-3-[5-[3-(4-cyanophenyl)-1-methylcyclopentanecarbonyl]-2,4-dimethylphenyl]-2-methylprop-2-enimidoyl cyanide;molecular hydrogen (PubChem CID 144872606) has the molecular formula C27H30N4O and a molecular weight of 426.56 g/mol. Its IUPAC name is (Z)-3-amino-3-[5-[3-(4-cyanophenyl)-1-methylcyclopentanecarbonyl]-2,4-dimethylphenyl]-2-methylprop-2-enimidoyl cyanide;molecular hydrogen.

Molecular Properties

Compound Name(Z)-3-amino-3-[5-[3-(4-cyanophenyl)-1-methylcyclopentanecarbonyl]-2,4-dimethylphenyl]-2-methylprop-2-enimidoyl cyanide;molecular hydrogen
PubChem CID144872606
Molecular FormulaC27H30N4O
Molecular Weight426.56 g/mol
Exact Mass426.24
IUPAC Name(Z)-3-amino-3-[5-[3-(4-cyanophenyl)-1-methylcyclopentanecarbonyl]-2,4-dimethylphenyl]-2-methylprop-2-enimidoyl cyanide;molecular hydrogen
SMILES[H]/N=C(C#N)/C(C)=C(\N)c1cc(C(=O)C2(C)CCC(c3ccc(C#N)cc3)C2)c(C)cc1C.[H][H]
InChIInChI=1S/C27H28N4O.H2/c1-16-11-17(2)23(12-22(16)25(31)18(3)24(30)15-29)26(32)27(4)10-9-21(13-27)20-7-5-19(14-28)6-8-20;/h5-8,11-12,21,30H,9-10,13,31H2,1-4H3;1H/b25-18-,30-24+;
InChIKeyHCXRODZKWBHCAA-UJSUNSIPSA-N
XLogP5.81
TPSA114.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[1-[5-[(Z)-3-amino-5-methoxy-2-methylpent-2-enimidoyl]-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile
CID 138717712
4-[1-[5-[(E)-1-amino-3-imino-2-methoxyprop-1-enyl]-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile
CID 138717786
4-[1-[3-[(E)-1-amino-2-chloro-3-iminoprop-1-enyl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile
CID 138717802
(Z)-3-amino-3-[5-[3-(4-cyanophenyl)-3-fluoroazetidine-1-carbonyl]-2-methylphenyl]-2-methylprop-2-enimidoyl chloride
CID 138717606
4-(1-acetylazetidin-3-yl)benzonitrile
CID 123882801
4-[1-[3-[(E)-1-amino-2-chloro-2-[(E)-2-methoxyethylideneamino]ethenyl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile
CID 175664113
4-[1-(3,4-dimethylbenzoyl)azetidin-3-yl]benzonitrile
CID 123312174
5-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2,4-dimethylphenyl]-2-cyclopropyl-1H-imidazole-4-carbonitrile
CID 90033569
4-[1-(4-cyclobutyl-2-methylbenzoyl)piperidin-4-yl]benzonitrile
CID 141349847
4-[1-[2,4-dimethyl-5-[(Z)-2-(methylideneamino)-1-(oxetan-3-ylmethylamino)prop-1-enyl]benzoyl]azetidin-3-yl]benzonitrile
CID 155199373
4-[1-[2,4-dimethyl-5-(5-methyl-2-propan-2-yl-1H-imidazol-4-yl)benzoyl]azetidin-3-yl]benzonitrile;ethane
CID 144872548
1-[2-amino-1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-2-oxoethyl]piperidine-4-carboxamide
CID 69189295

Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-3-[5-[3-(4-cyanophenyl)-1-methylcyclopentanecarbonyl]-2,4-dimethylphenyl]-2-methylprop-2-enimidoyl cyanide;molecular hydrogen?
The IUPAC name of (Z)-3-amino-3-[5-[3-(4-cyanophenyl)-1-methylcyclopentanecarbonyl]-2,4-dimethylphenyl]-2-methylprop-2-enimidoyl cyanide;molecular hydrogen (CID 144872606) is (Z)-3-amino-3-[5-[3-(4-cyanophenyl)-1-methylcyclopentanecarbonyl]-2,4-dimethylphenyl]-2-methylprop-2-enimidoyl cyanide;molecular hydrogen.
What is the SMILES notation for (Z)-3-amino-3-[5-[3-(4-cyanophenyl)-1-methylcyclopentanecarbonyl]-2,4-dimethylphenyl]-2-methylprop-2-enimidoyl cyanide;molecular hydrogen?
The canonical SMILES for (Z)-3-amino-3-[5-[3-(4-cyanophenyl)-1-methylcyclopentanecarbonyl]-2,4-dimethylphenyl]-2-methylprop-2-enimidoyl cyanide;molecular hydrogen is [H]/N=C(C#N)/C(C)=C(\N)c1cc(C(=O)C2(C)CCC(c3ccc(C#N)cc3)C2)c(C)cc1C.[H][H].
What is the InChIKey of (Z)-3-amino-3-[5-[3-(4-cyanophenyl)-1-methylcyclopentanecarbonyl]-2,4-dimethylphenyl]-2-methylprop-2-enimidoyl cyanide;molecular hydrogen?
The InChIKey is HCXRODZKWBHCAA-UJSUNSIPSA-N. The full InChI is InChI=1S/C27H28N4O.H2/c1-16-11-17(2)23(12-22(16)25(31)18(3)24(30)15-29)26(32)27(4)10-9-21(13-27)20-7-5-19(14-28)6-8-20;/h5-8,11-12,21,30H,9-10,13,31H2,1-4H3;1H/b25-18-,30-24+;.
What are the key properties of (Z)-3-amino-3-[5-[3-(4-cyanophenyl)-1-methylcyclopentanecarbonyl]-2,4-dimethylphenyl]-2-methylprop-2-enimidoyl cyanide;molecular hydrogen?
(Z)-3-amino-3-[5-[3-(4-cyanophenyl)-1-methylcyclopentanecarbonyl]-2,4-dimethylphenyl]-2-methylprop-2-enimidoyl cyanide;molecular hydrogen has a molecular weight of 426.56 g/mol, XLogP of 5.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-3-[5-[3-(4-cyanophenyl)-1-methylcyclopentanecarbonyl]-2,4-dimethylphenyl]-2-methylprop-2-enimidoyl cyanide;molecular hydrogen is sourced from PubChem (CID 144872606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).