2-[4-(4-cyano-3-methylanilino)cyclohexyl]oxy-N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]acetamide

C29H38N4O2 — CID 58118033

IUPAC2-[4-(4-cyano-3-methylanilino)cyclohexyl]oxy-N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]acetamide
SMILESCc1ccc(N2CCC(CNC(=O)COC3CCC(Nc4ccc(C#N)c(C)c4)CC3)CC2)cc1
InChIInChI=1S/C29H38N4O2/c1-21-3-9-27(10-4-21)33-15-13-23(14-16-33)19-31-29(34)20-35-28-11-7-25(8-12-28)32-26-6-5-24(18-30)22(2)17-26/h3-6,9-10,17,23,25,28,32H,7-8,11-16,19-20H2,1-2H3,(H,31,34)
InChIKeyUESDKYNYYVHCPG-UHFFFAOYSA-N
MW474.65 g/mol
LogP4.95
Rot. Bonds8

About 2-[4-(4-cyano-3-methylanilino)cyclohexyl]oxy-N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]acetamide

2-[4-(4-cyano-3-methylanilino)cyclohexyl]oxy-N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]acetamide (PubChem CID 58118033) has the molecular formula C29H38N4O2 and a molecular weight of 474.65 g/mol. Its IUPAC name is 2-[4-(4-cyano-3-methylanilino)cyclohexyl]oxy-N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[4-(4-cyano-3-methylanilino)cyclohexyl]oxy-N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]acetamide
PubChem CID58118033
Molecular FormulaC29H38N4O2
Molecular Weight474.65 g/mol
Exact Mass474.30
IUPAC Name2-[4-(4-cyano-3-methylanilino)cyclohexyl]oxy-N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]acetamide
SMILESCc1ccc(N2CCC(CNC(=O)COC3CCC(Nc4ccc(C#N)c(C)c4)CC3)CC2)cc1
InChIInChI=1S/C29H38N4O2/c1-21-3-9-27(10-4-21)33-15-13-23(14-16-33)19-31-29(34)20-35-28-11-7-25(8-12-28)32-26-6-5-24(18-30)22(2)17-26/h3-6,9-10,17,23,25,28,32H,7-8,11-16,19-20H2,1-2H3,(H,31,34)
InChIKeyUESDKYNYYVHCPG-UHFFFAOYSA-N
XLogP4.95
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.65
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-cyano-3-methylanilino)cyclohexyl]oxy-N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]acetamide?
The IUPAC name of 2-[4-(4-cyano-3-methylanilino)cyclohexyl]oxy-N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]acetamide (CID 58118033) is 2-[4-(4-cyano-3-methylanilino)cyclohexyl]oxy-N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]acetamide.
What is the SMILES notation for 2-[4-(4-cyano-3-methylanilino)cyclohexyl]oxy-N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]acetamide?
The canonical SMILES for 2-[4-(4-cyano-3-methylanilino)cyclohexyl]oxy-N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]acetamide is Cc1ccc(N2CCC(CNC(=O)COC3CCC(Nc4ccc(C#N)c(C)c4)CC3)CC2)cc1.
What is the InChIKey of 2-[4-(4-cyano-3-methylanilino)cyclohexyl]oxy-N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]acetamide?
The InChIKey is UESDKYNYYVHCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O2/c1-21-3-9-27(10-4-21)33-15-13-23(14-16-33)19-31-29(34)20-35-28-11-7-25(8-12-28)32-26-6-5-24(18-30)22(2)17-26/h3-6,9-10,17,23,25,28,32H,7-8,11-16,19-20H2,1-2H3,(H,31,34).
What are the key properties of 2-[4-(4-cyano-3-methylanilino)cyclohexyl]oxy-N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]acetamide?
2-[4-(4-cyano-3-methylanilino)cyclohexyl]oxy-N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]acetamide has a molecular weight of 474.65 g/mol, XLogP of 4.95, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-cyano-3-methylanilino)cyclohexyl]oxy-N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]acetamide is sourced from PubChem (CID 58118033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).