4-(4-cyanophenyl)-N-[4-[4-(1-ethenyl-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide

C35H39N3O — CID 44528631

IUPAC4-(4-cyanophenyl)-N-[4-[4-(1-ethenyl-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide
SMILESC=Cc1c(C2CCN(CCCCNC(=O)c3ccc(-c4ccc(C#N)cc4)cc3)CC2)ccc2c1CCCC2
InChIInChI=1S/C35H39N3O/c1-2-32-33-8-4-3-7-29(33)17-18-34(32)30-19-23-38(24-20-30)22-6-5-21-37-35(39)31-15-13-28(14-16-31)27-11-9-26(25-36)10-12-27/h2,9-18,30H,1,3-8,19-24H2,(H,37,39)
InChIKeyJYJCYPHFLLMCLB-UHFFFAOYSA-N
MW517.72 g/mol
LogP7.14
Rot. Bonds9

About 4-(4-cyanophenyl)-N-[4-[4-(1-ethenyl-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide

4-(4-cyanophenyl)-N-[4-[4-(1-ethenyl-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide (PubChem CID 44528631) has the molecular formula C35H39N3O and a molecular weight of 517.72 g/mol. Its IUPAC name is 4-(4-cyanophenyl)-N-[4-[4-(1-ethenyl-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide.

Molecular Properties

Compound Name4-(4-cyanophenyl)-N-[4-[4-(1-ethenyl-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide
PubChem CID44528631
Molecular FormulaC35H39N3O
Molecular Weight517.72 g/mol
Exact Mass517.31
IUPAC Name4-(4-cyanophenyl)-N-[4-[4-(1-ethenyl-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide
SMILESC=Cc1c(C2CCN(CCCCNC(=O)c3ccc(-c4ccc(C#N)cc4)cc3)CC2)ccc2c1CCCC2
InChIInChI=1S/C35H39N3O/c1-2-32-33-8-4-3-7-29(33)17-18-34(32)30-19-23-38(24-20-30)22-6-5-21-37-35(39)31-15-13-28(14-16-31)27-11-9-26(25-36)10-12-27/h2,9-18,30H,1,3-8,19-24H2,(H,37,39)
InChIKeyJYJCYPHFLLMCLB-UHFFFAOYSA-N
XLogP7.14
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.72
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanophenyl)-N-[4-[4-(1-ethenyl-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide?
The IUPAC name of 4-(4-cyanophenyl)-N-[4-[4-(1-ethenyl-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide (CID 44528631) is 4-(4-cyanophenyl)-N-[4-[4-(1-ethenyl-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide.
What is the SMILES notation for 4-(4-cyanophenyl)-N-[4-[4-(1-ethenyl-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide?
The canonical SMILES for 4-(4-cyanophenyl)-N-[4-[4-(1-ethenyl-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide is C=Cc1c(C2CCN(CCCCNC(=O)c3ccc(-c4ccc(C#N)cc4)cc3)CC2)ccc2c1CCCC2.
What is the InChIKey of 4-(4-cyanophenyl)-N-[4-[4-(1-ethenyl-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide?
The InChIKey is JYJCYPHFLLMCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N3O/c1-2-32-33-8-4-3-7-29(33)17-18-34(32)30-19-23-38(24-20-30)22-6-5-21-37-35(39)31-15-13-28(14-16-31)27-11-9-26(25-36)10-12-27/h2,9-18,30H,1,3-8,19-24H2,(H,37,39).
What are the key properties of 4-(4-cyanophenyl)-N-[4-[4-(1-ethenyl-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide?
4-(4-cyanophenyl)-N-[4-[4-(1-ethenyl-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide has a molecular weight of 517.72 g/mol, XLogP of 7.14, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyanophenyl)-N-[4-[4-(1-ethenyl-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide is sourced from PubChem (CID 44528631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).