4-[[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-cyanophenyl]carbamoyl]cyclohexane-1-carboxylic acid

C24H23N3O6 — CID 19701915

IUPAC4-[[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-cyanophenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESN#Cc1ccc(NC(=O)C2CCC(C(=O)O)CC2)c(C(=O)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C24H23N3O6/c25-11-14-1-7-19(27-22(28)16-3-5-17(6-4-16)24(30)31)18(9-14)23(29)26-12-15-2-8-20-21(10-15)33-13-32-20/h1-2,7-10,16-17H,3-6,12-13H2,(H,26,29)(H,27,28)(H,30,31)
InChIKeyJAGMFQNLKIGZMY-UHFFFAOYSA-N
MW449.46 g/mol
LogP3.05
Rot. Bonds6

About 4-[[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-cyanophenyl]carbamoyl]cyclohexane-1-carboxylic acid

4-[[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-cyanophenyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 19701915) has the molecular formula C24H23N3O6 and a molecular weight of 449.46 g/mol. Its IUPAC name is 4-[[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-cyanophenyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-cyanophenyl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID19701915
Molecular FormulaC24H23N3O6
Molecular Weight449.46 g/mol
Exact Mass449.16
IUPAC Name4-[[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-cyanophenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESN#Cc1ccc(NC(=O)C2CCC(C(=O)O)CC2)c(C(=O)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C24H23N3O6/c25-11-14-1-7-19(27-22(28)16-3-5-17(6-4-16)24(30)31)18(9-14)23(29)26-12-15-2-8-20-21(10-15)33-13-32-20/h1-2,7-10,16-17H,3-6,12-13H2,(H,26,29)(H,27,28)(H,30,31)
InChIKeyJAGMFQNLKIGZMY-UHFFFAOYSA-N
XLogP3.05
TPSA137.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-cyanophenyl]carbamoyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-cyanobenzoyl)amino]benzamide
CID 8873816
(1S,4S)-4-[[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-chlorophenyl]carbamoyl]cyclohex-2-yne-1-carboxylic acid
CID 142632900
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-cyanophenyl)oxamide
CID 108508533
N-(1,3-benzodioxol-5-ylmethyl)piperidine-4-carboxamide;hydrochloride
CID 119261589
1-(1,3-benzodioxol-5-ylmethyl)-3-(cyclopropanecarbonylamino)thiourea
CID 7941644
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(1,3-benzodioxol-5-yl)prop-2-ynoylamino]benzamide
CID 71849757
N-(1,3-benzodioxol-5-ylmethyl)-4-(cyclobutanecarbonylamino)-2-piperidin-1-ylbenzamide
CID 53145983
methyl 4-[[3-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-methylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate
CID 22133036
N-(1,3-benzodioxol-5-ylmethyl)-2-(methylamino)-5-nitrobenzamide
CID 30267340
(E)-4-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-chloroanilino]-4-oxobut-2-enoic acid
CID 22360863
N-[2-[(3-chloro-4-methoxyphenyl)methylcarbamoyl]-4-cyanophenyl]-5-oxooxolane-2-carboxamide
CID 19701886
(2S)-N-[2-[(3-chloro-4-methoxyphenyl)methylcarbamoyl]-4-cyanophenyl]-5-oxooxolane-2-carboxamide
CID 70340497

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-cyanophenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-cyanophenyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 19701915) is 4-[[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-cyanophenyl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-cyanophenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-cyanophenyl]carbamoyl]cyclohexane-1-carboxylic acid is N#Cc1ccc(NC(=O)C2CCC(C(=O)O)CC2)c(C(=O)NCc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 4-[[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-cyanophenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is JAGMFQNLKIGZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O6/c25-11-14-1-7-19(27-22(28)16-3-5-17(6-4-16)24(30)31)18(9-14)23(29)26-12-15-2-8-20-21(10-15)33-13-32-20/h1-2,7-10,16-17H,3-6,12-13H2,(H,26,29)(H,27,28)(H,30,31).
What are the key properties of 4-[[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-cyanophenyl]carbamoyl]cyclohexane-1-carboxylic acid?
4-[[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-cyanophenyl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 449.46 g/mol, XLogP of 3.05, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-cyanophenyl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 19701915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).