(E)-3-[5-[2-[3-(4-cyanophenyl)cyclopentyl]acetyl]-2-methylphenyl]-2-methylpent-2-enimidoyl cyanide

C28H29N3O — CID 144872634

IUPAC(E)-3-[5-[2-[3-(4-cyanophenyl)cyclopentyl]acetyl]-2-methylphenyl]-2-methylpent-2-enimidoyl cyanide
SMILES[H]/N=C(C#N)/C(C)=C(\CC)c1cc(C(=O)CC2CCC(c3ccc(C#N)cc3)C2)ccc1C
InChIInChI=1S/C28H29N3O/c1-4-25(19(3)27(31)17-30)26-15-24(9-5-18(26)2)28(32)14-21-8-12-23(13-21)22-10-6-20(16-29)7-11-22/h5-7,9-11,15,21,23,31H,4,8,12-14H2,1-3H3/b25-19+,31-27+
InChIKeyDHPSSIBLYGPITO-FUEHRYNXSA-N
MW423.56 g/mol
LogP6.75
Rot. Bonds7

About (E)-3-[5-[2-[3-(4-cyanophenyl)cyclopentyl]acetyl]-2-methylphenyl]-2-methylpent-2-enimidoyl cyanide

(E)-3-[5-[2-[3-(4-cyanophenyl)cyclopentyl]acetyl]-2-methylphenyl]-2-methylpent-2-enimidoyl cyanide (PubChem CID 144872634) has the molecular formula C28H29N3O and a molecular weight of 423.56 g/mol. Its IUPAC name is (E)-3-[5-[2-[3-(4-cyanophenyl)cyclopentyl]acetyl]-2-methylphenyl]-2-methylpent-2-enimidoyl cyanide.

Molecular Properties

Compound Name(E)-3-[5-[2-[3-(4-cyanophenyl)cyclopentyl]acetyl]-2-methylphenyl]-2-methylpent-2-enimidoyl cyanide
PubChem CID144872634
Molecular FormulaC28H29N3O
Molecular Weight423.56 g/mol
Exact Mass423.23
IUPAC Name(E)-3-[5-[2-[3-(4-cyanophenyl)cyclopentyl]acetyl]-2-methylphenyl]-2-methylpent-2-enimidoyl cyanide
SMILES[H]/N=C(C#N)/C(C)=C(\CC)c1cc(C(=O)CC2CCC(c3ccc(C#N)cc3)C2)ccc1C
InChIInChI=1S/C28H29N3O/c1-4-25(19(3)27(31)17-30)26-15-24(9-5-18(26)2)28(32)14-21-8-12-23(13-21)22-10-6-20(16-29)7-11-22/h5-7,9-11,15,21,23,31H,4,8,12-14H2,1-3H3/b25-19+,31-27+
InChIKeyDHPSSIBLYGPITO-FUEHRYNXSA-N
XLogP6.75
TPSA88.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.56
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[2-[3-(4-cyanophenyl)cyclopentyl]acetyl]-2-methylphenyl]-2-methylpent-2-enimidoyl cyanide?
The IUPAC name of (E)-3-[5-[2-[3-(4-cyanophenyl)cyclopentyl]acetyl]-2-methylphenyl]-2-methylpent-2-enimidoyl cyanide (CID 144872634) is (E)-3-[5-[2-[3-(4-cyanophenyl)cyclopentyl]acetyl]-2-methylphenyl]-2-methylpent-2-enimidoyl cyanide.
What is the SMILES notation for (E)-3-[5-[2-[3-(4-cyanophenyl)cyclopentyl]acetyl]-2-methylphenyl]-2-methylpent-2-enimidoyl cyanide?
The canonical SMILES for (E)-3-[5-[2-[3-(4-cyanophenyl)cyclopentyl]acetyl]-2-methylphenyl]-2-methylpent-2-enimidoyl cyanide is [H]/N=C(C#N)/C(C)=C(\CC)c1cc(C(=O)CC2CCC(c3ccc(C#N)cc3)C2)ccc1C.
What is the InChIKey of (E)-3-[5-[2-[3-(4-cyanophenyl)cyclopentyl]acetyl]-2-methylphenyl]-2-methylpent-2-enimidoyl cyanide?
The InChIKey is DHPSSIBLYGPITO-FUEHRYNXSA-N. The full InChI is InChI=1S/C28H29N3O/c1-4-25(19(3)27(31)17-30)26-15-24(9-5-18(26)2)28(32)14-21-8-12-23(13-21)22-10-6-20(16-29)7-11-22/h5-7,9-11,15,21,23,31H,4,8,12-14H2,1-3H3/b25-19+,31-27+.
What are the key properties of (E)-3-[5-[2-[3-(4-cyanophenyl)cyclopentyl]acetyl]-2-methylphenyl]-2-methylpent-2-enimidoyl cyanide?
(E)-3-[5-[2-[3-(4-cyanophenyl)cyclopentyl]acetyl]-2-methylphenyl]-2-methylpent-2-enimidoyl cyanide has a molecular weight of 423.56 g/mol, XLogP of 6.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[2-[3-(4-cyanophenyl)cyclopentyl]acetyl]-2-methylphenyl]-2-methylpent-2-enimidoyl cyanide is sourced from PubChem (CID 144872634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).