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

C29H35N5O2 — CID 58118314

IUPAC2-[4-(4-cyano-3-methylanilino)cyclohexyl]oxy-N-[1-(4-isocyano-3-methylphenyl)piperidin-4-yl]acetamide
SMILES[C-]#[N+]c1ccc(N2CCC(NC(=O)COC3CCC(Nc4ccc(C#N)c(C)c4)CC3)CC2)cc1C
InChIInChI=1S/C29H35N5O2/c1-20-16-25(5-4-22(20)18-30)32-23-6-9-27(10-7-23)36-19-29(35)33-24-12-14-34(15-13-24)26-8-11-28(31-3)21(2)17-26/h4-5,8,11,16-17,23-24,27,32H,6-7,9-10,12-15,19H2,1-2H3,(H,33,35)
InChIKeyHGFWFHBESBKOKQ-UHFFFAOYSA-N
MW485.63 g/mol
LogP5.25
Rot. Bonds7

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

2-[4-(4-cyano-3-methylanilino)cyclohexyl]oxy-N-[1-(4-isocyano-3-methylphenyl)piperidin-4-yl]acetamide (PubChem CID 58118314) has the molecular formula C29H35N5O2 and a molecular weight of 485.63 g/mol. Its IUPAC name is 2-[4-(4-cyano-3-methylanilino)cyclohexyl]oxy-N-[1-(4-isocyano-3-methylphenyl)piperidin-4-yl]acetamide.

Molecular Properties

Compound Name2-[4-(4-cyano-3-methylanilino)cyclohexyl]oxy-N-[1-(4-isocyano-3-methylphenyl)piperidin-4-yl]acetamide
PubChem CID58118314
Molecular FormulaC29H35N5O2
Molecular Weight485.63 g/mol
Exact Mass485.28
IUPAC Name2-[4-(4-cyano-3-methylanilino)cyclohexyl]oxy-N-[1-(4-isocyano-3-methylphenyl)piperidin-4-yl]acetamide
SMILES[C-]#[N+]c1ccc(N2CCC(NC(=O)COC3CCC(Nc4ccc(C#N)c(C)c4)CC3)CC2)cc1C
InChIInChI=1S/C29H35N5O2/c1-20-16-25(5-4-22(20)18-30)32-23-6-9-27(10-7-23)36-19-29(35)33-24-12-14-34(15-13-24)26-8-11-28(31-3)21(2)17-26/h4-5,8,11,16-17,23-24,27,32H,6-7,9-10,12-15,19H2,1-2H3,(H,33,35)
InChIKeyHGFWFHBESBKOKQ-UHFFFAOYSA-N
XLogP5.25
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.63
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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-isocyano-3-methylphenyl)piperidin-4-yl]acetamide?
The IUPAC name of 2-[4-(4-cyano-3-methylanilino)cyclohexyl]oxy-N-[1-(4-isocyano-3-methylphenyl)piperidin-4-yl]acetamide (CID 58118314) is 2-[4-(4-cyano-3-methylanilino)cyclohexyl]oxy-N-[1-(4-isocyano-3-methylphenyl)piperidin-4-yl]acetamide.
What is the SMILES notation for 2-[4-(4-cyano-3-methylanilino)cyclohexyl]oxy-N-[1-(4-isocyano-3-methylphenyl)piperidin-4-yl]acetamide?
The canonical SMILES for 2-[4-(4-cyano-3-methylanilino)cyclohexyl]oxy-N-[1-(4-isocyano-3-methylphenyl)piperidin-4-yl]acetamide is [C-]#[N+]c1ccc(N2CCC(NC(=O)COC3CCC(Nc4ccc(C#N)c(C)c4)CC3)CC2)cc1C.
What is the InChIKey of 2-[4-(4-cyano-3-methylanilino)cyclohexyl]oxy-N-[1-(4-isocyano-3-methylphenyl)piperidin-4-yl]acetamide?
The InChIKey is HGFWFHBESBKOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O2/c1-20-16-25(5-4-22(20)18-30)32-23-6-9-27(10-7-23)36-19-29(35)33-24-12-14-34(15-13-24)26-8-11-28(31-3)21(2)17-26/h4-5,8,11,16-17,23-24,27,32H,6-7,9-10,12-15,19H2,1-2H3,(H,33,35).
What are the key properties of 2-[4-(4-cyano-3-methylanilino)cyclohexyl]oxy-N-[1-(4-isocyano-3-methylphenyl)piperidin-4-yl]acetamide?
2-[4-(4-cyano-3-methylanilino)cyclohexyl]oxy-N-[1-(4-isocyano-3-methylphenyl)piperidin-4-yl]acetamide has a molecular weight of 485.63 g/mol, XLogP of 5.25, 7 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-isocyano-3-methylphenyl)piperidin-4-yl]acetamide is sourced from PubChem (CID 58118314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).