1-N-(1,3-benzodioxol-5-yl)-4-N-(2-cyanophenyl)cyclohexane-1,4-dicarboxamide

C22H21N3O4 — CID 109151131

IUPAC1-N-(1,3-benzodioxol-5-yl)-4-N-(2-cyanophenyl)cyclohexane-1,4-dicarboxamide
SMILESN#Cc1ccccc1NC(=O)C1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H21N3O4/c23-12-16-3-1-2-4-18(16)25-22(27)15-7-5-14(6-8-15)21(26)24-17-9-10-19-20(11-17)29-13-28-19/h1-4,9-11,14-15H,5-8,13H2,(H,24,26)(H,25,27)
InChIKeyLRMDKVICJHWIKT-UHFFFAOYSA-N
MW391.43 g/mol
LogP3.67
Rot. Bonds4

About 1-N-(1,3-benzodioxol-5-yl)-4-N-(2-cyanophenyl)cyclohexane-1,4-dicarboxamide

1-N-(1,3-benzodioxol-5-yl)-4-N-(2-cyanophenyl)cyclohexane-1,4-dicarboxamide (PubChem CID 109151131) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is 1-N-(1,3-benzodioxol-5-yl)-4-N-(2-cyanophenyl)cyclohexane-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N-(1,3-benzodioxol-5-yl)-4-N-(2-cyanophenyl)cyclohexane-1,4-dicarboxamide
PubChem CID109151131
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name1-N-(1,3-benzodioxol-5-yl)-4-N-(2-cyanophenyl)cyclohexane-1,4-dicarboxamide
SMILESN#Cc1ccccc1NC(=O)C1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H21N3O4/c23-12-16-3-1-2-4-18(16)25-22(27)15-7-5-14(6-8-15)21(26)24-17-9-10-19-20(11-17)29-13-28-19/h1-4,9-11,14-15H,5-8,13H2,(H,24,26)(H,25,27)
InChIKeyLRMDKVICJHWIKT-UHFFFAOYSA-N
XLogP3.67
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-yl)-1-[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 8995765
N-(1,3-benzodioxol-5-yl)-N'-(2-cyanophenyl)propanediamide
CID 108956697
4-N-(2-cyanophenyl)-1-N-phenylcyclohexane-1,4-dicarboxamide
CID 109150350
4-N-(2-cyanophenyl)-1-N-(3-fluorophenyl)cyclohexane-1,4-dicarboxamide
CID 109151123
1-N-(1,3-benzodioxol-5-yl)-4-N-(2-methoxyphenyl)cyclohexane-1,4-dicarboxamide
CID 109151021
N-(1,3-benzodioxol-5-yl)-2-(2-cyanoanilino)acetamide
CID 109010915
N-(2-cyanophenyl)-4-methylcyclohexane-1-carboxamide
CID 79005674
4-N-(2-chlorophenyl)-1-N-(2-cyanophenyl)cyclohexane-1,4-dicarboxamide
CID 109150947
1-N-(1,3-benzodioxol-5-yl)-4-N-(3-methylphenyl)cyclohexane-1,4-dicarboxamide
CID 109150450
N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarboxamide
CID 730787
N-(1,3-benzodioxol-5-yl)-1,1-dioxothiane-4-carboxamide
CID 110863226
1-N'-(2-cyanophenyl)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,1-dicarboxamide
CID 108983713

Frequently Asked Questions

What is the IUPAC name of 1-N-(1,3-benzodioxol-5-yl)-4-N-(2-cyanophenyl)cyclohexane-1,4-dicarboxamide?
The IUPAC name of 1-N-(1,3-benzodioxol-5-yl)-4-N-(2-cyanophenyl)cyclohexane-1,4-dicarboxamide (CID 109151131) is 1-N-(1,3-benzodioxol-5-yl)-4-N-(2-cyanophenyl)cyclohexane-1,4-dicarboxamide.
What is the SMILES notation for 1-N-(1,3-benzodioxol-5-yl)-4-N-(2-cyanophenyl)cyclohexane-1,4-dicarboxamide?
The canonical SMILES for 1-N-(1,3-benzodioxol-5-yl)-4-N-(2-cyanophenyl)cyclohexane-1,4-dicarboxamide is N#Cc1ccccc1NC(=O)C1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-N-(1,3-benzodioxol-5-yl)-4-N-(2-cyanophenyl)cyclohexane-1,4-dicarboxamide?
The InChIKey is LRMDKVICJHWIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c23-12-16-3-1-2-4-18(16)25-22(27)15-7-5-14(6-8-15)21(26)24-17-9-10-19-20(11-17)29-13-28-19/h1-4,9-11,14-15H,5-8,13H2,(H,24,26)(H,25,27).
What are the key properties of 1-N-(1,3-benzodioxol-5-yl)-4-N-(2-cyanophenyl)cyclohexane-1,4-dicarboxamide?
1-N-(1,3-benzodioxol-5-yl)-4-N-(2-cyanophenyl)cyclohexane-1,4-dicarboxamide has a molecular weight of 391.43 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(1,3-benzodioxol-5-yl)-4-N-(2-cyanophenyl)cyclohexane-1,4-dicarboxamide is sourced from PubChem (CID 109151131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).