N-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]cyclohexanecarboxamide

C31H34N2O4 — CID 170566200

IUPACN-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]cyclohexanecarboxamide
SMILESCc1cccc(CN(C(=O)C2CCCCC2)c2ccc(CC(=O)NCc3ccc4c(c3)OCO4)cc2)c1
InChIInChI=1S/C31H34N2O4/c1-22-6-5-7-25(16-22)20-33(31(35)26-8-3-2-4-9-26)27-13-10-23(11-14-27)18-30(34)32-19-24-12-15-28-29(17-24)37-21-36-28/h5-7,10-17,26H,2-4,8-9,18-21H2,1H3,(H,32,34)
InChIKeyMJQJTOSEOTYHQJ-UHFFFAOYSA-N
MW498.62 g/mol
LogP5.70
Rot. Bonds8

About N-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]cyclohexanecarboxamide

N-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]cyclohexanecarboxamide (PubChem CID 170566200) has the molecular formula C31H34N2O4 and a molecular weight of 498.62 g/mol. Its IUPAC name is N-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]cyclohexanecarboxamide
PubChem CID170566200
Molecular FormulaC31H34N2O4
Molecular Weight498.62 g/mol
Exact Mass498.25
IUPAC NameN-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]cyclohexanecarboxamide
SMILESCc1cccc(CN(C(=O)C2CCCCC2)c2ccc(CC(=O)NCc3ccc4c(c3)OCO4)cc2)c1
InChIInChI=1S/C31H34N2O4/c1-22-6-5-7-25(16-22)20-33(31(35)26-8-3-2-4-9-26)27-13-10-23(11-14-27)18-30(34)32-19-24-12-15-28-29(17-24)37-21-36-28/h5-7,10-17,26H,2-4,8-9,18-21H2,1H3,(H,32,34)
InChIKeyMJQJTOSEOTYHQJ-UHFFFAOYSA-N
XLogP5.70
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.62
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]cyclohexanecarboxamide?
The IUPAC name of N-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]cyclohexanecarboxamide (CID 170566200) is N-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]cyclohexanecarboxamide?
The canonical SMILES for N-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]cyclohexanecarboxamide is Cc1cccc(CN(C(=O)C2CCCCC2)c2ccc(CC(=O)NCc3ccc4c(c3)OCO4)cc2)c1.
What is the InChIKey of N-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]cyclohexanecarboxamide?
The InChIKey is MJQJTOSEOTYHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O4/c1-22-6-5-7-25(16-22)20-33(31(35)26-8-3-2-4-9-26)27-13-10-23(11-14-27)18-30(34)32-19-24-12-15-28-29(17-24)37-21-36-28/h5-7,10-17,26H,2-4,8-9,18-21H2,1H3,(H,32,34).
What are the key properties of N-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]cyclohexanecarboxamide?
N-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]cyclohexanecarboxamide has a molecular weight of 498.62 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]cyclohexanecarboxamide is sourced from PubChem (CID 170566200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).