N-[3-[(Z)-2-(1,3-benzodioxol-5-yl)-2-cyanoethenyl]-4-methylphenyl]-3-cyclohexylpropanamide

C26H28N2O3 — CID 10525967

IUPACN-[3-[(Z)-2-(1,3-benzodioxol-5-yl)-2-cyanoethenyl]-4-methylphenyl]-3-cyclohexylpropanamide
SMILESCc1ccc(NC(=O)CCC2CCCCC2)cc1/C=C(\C#N)c1ccc2c(c1)OCO2
InChIInChI=1S/C26H28N2O3/c1-18-7-10-23(28-26(29)12-8-19-5-3-2-4-6-19)14-21(18)13-22(16-27)20-9-11-24-25(15-20)31-17-30-24/h7,9-11,13-15,19H,2-6,8,12,17H2,1H3,(H,28,29)/b22-13+
InChIKeyXNVQDLQCRAIBMQ-LPYMAVHISA-N
MW416.52 g/mol
LogP6.09
Rot. Bonds6

About N-[3-[(Z)-2-(1,3-benzodioxol-5-yl)-2-cyanoethenyl]-4-methylphenyl]-3-cyclohexylpropanamide

N-[3-[(Z)-2-(1,3-benzodioxol-5-yl)-2-cyanoethenyl]-4-methylphenyl]-3-cyclohexylpropanamide (PubChem CID 10525967) has the molecular formula C26H28N2O3 and a molecular weight of 416.52 g/mol. Its IUPAC name is N-[3-[(Z)-2-(1,3-benzodioxol-5-yl)-2-cyanoethenyl]-4-methylphenyl]-3-cyclohexylpropanamide.

Molecular Properties

Compound NameN-[3-[(Z)-2-(1,3-benzodioxol-5-yl)-2-cyanoethenyl]-4-methylphenyl]-3-cyclohexylpropanamide
PubChem CID10525967
Molecular FormulaC26H28N2O3
Molecular Weight416.52 g/mol
Exact Mass416.21
IUPAC NameN-[3-[(Z)-2-(1,3-benzodioxol-5-yl)-2-cyanoethenyl]-4-methylphenyl]-3-cyclohexylpropanamide
SMILESCc1ccc(NC(=O)CCC2CCCCC2)cc1/C=C(\C#N)c1ccc2c(c1)OCO2
InChIInChI=1S/C26H28N2O3/c1-18-7-10-23(28-26(29)12-8-19-5-3-2-4-6-19)14-21(18)13-22(16-27)20-9-11-24-25(15-20)31-17-30-24/h7,9-11,13-15,19H,2-6,8,12,17H2,1H3,(H,28,29)/b22-13+
InChIKeyXNVQDLQCRAIBMQ-LPYMAVHISA-N
XLogP6.09
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(Z)-2-(1,3-benzodioxol-5-yl)-2-cyanoethenyl]-4-methylphenyl]-3-cyclohexylpropanamide?
The IUPAC name of N-[3-[(Z)-2-(1,3-benzodioxol-5-yl)-2-cyanoethenyl]-4-methylphenyl]-3-cyclohexylpropanamide (CID 10525967) is N-[3-[(Z)-2-(1,3-benzodioxol-5-yl)-2-cyanoethenyl]-4-methylphenyl]-3-cyclohexylpropanamide.
What is the SMILES notation for N-[3-[(Z)-2-(1,3-benzodioxol-5-yl)-2-cyanoethenyl]-4-methylphenyl]-3-cyclohexylpropanamide?
The canonical SMILES for N-[3-[(Z)-2-(1,3-benzodioxol-5-yl)-2-cyanoethenyl]-4-methylphenyl]-3-cyclohexylpropanamide is Cc1ccc(NC(=O)CCC2CCCCC2)cc1/C=C(\C#N)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[3-[(Z)-2-(1,3-benzodioxol-5-yl)-2-cyanoethenyl]-4-methylphenyl]-3-cyclohexylpropanamide?
The InChIKey is XNVQDLQCRAIBMQ-LPYMAVHISA-N. The full InChI is InChI=1S/C26H28N2O3/c1-18-7-10-23(28-26(29)12-8-19-5-3-2-4-6-19)14-21(18)13-22(16-27)20-9-11-24-25(15-20)31-17-30-24/h7,9-11,13-15,19H,2-6,8,12,17H2,1H3,(H,28,29)/b22-13+.
What are the key properties of N-[3-[(Z)-2-(1,3-benzodioxol-5-yl)-2-cyanoethenyl]-4-methylphenyl]-3-cyclohexylpropanamide?
N-[3-[(Z)-2-(1,3-benzodioxol-5-yl)-2-cyanoethenyl]-4-methylphenyl]-3-cyclohexylpropanamide has a molecular weight of 416.52 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(Z)-2-(1,3-benzodioxol-5-yl)-2-cyanoethenyl]-4-methylphenyl]-3-cyclohexylpropanamide is sourced from PubChem (CID 10525967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).