N-[1-(cyclohexylcarbamoyl)cyclohexyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide

C26H36N2O5 — CID 40829015

IUPACN-[1-(cyclohexylcarbamoyl)cyclohexyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(c1ccc2c(c1)OCO2)N(C[C@@H]1CCCO1)C1(C(=O)NC2CCCCC2)CCCCC1
InChIInChI=1S/C26H36N2O5/c29-24(19-11-12-22-23(16-19)33-18-32-22)28(17-21-10-7-15-31-21)26(13-5-2-6-14-26)25(30)27-20-8-3-1-4-9-20/h11-12,16,20-21H,1-10,13-15,17-18H2,(H,27,30)/t21-/m0/s1
InChIKeyWKPVGRNNUUPOAK-NRFANRHFSA-N
MW456.58 g/mol
LogP4.19
Rot. Bonds6

About N-[1-(cyclohexylcarbamoyl)cyclohexyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide

N-[1-(cyclohexylcarbamoyl)cyclohexyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 40829015) has the molecular formula C26H36N2O5 and a molecular weight of 456.58 g/mol. Its IUPAC name is N-[1-(cyclohexylcarbamoyl)cyclohexyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(cyclohexylcarbamoyl)cyclohexyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
PubChem CID40829015
Molecular FormulaC26H36N2O5
Molecular Weight456.58 g/mol
Exact Mass456.26
IUPAC NameN-[1-(cyclohexylcarbamoyl)cyclohexyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(c1ccc2c(c1)OCO2)N(C[C@@H]1CCCO1)C1(C(=O)NC2CCCCC2)CCCCC1
InChIInChI=1S/C26H36N2O5/c29-24(19-11-12-22-23(16-19)33-18-32-22)28(17-21-10-7-15-31-21)26(13-5-2-6-14-26)25(30)27-20-8-3-1-4-9-20/h11-12,16,20-21H,1-10,13-15,17-18H2,(H,27,30)/t21-/m0/s1
InChIKeyWKPVGRNNUUPOAK-NRFANRHFSA-N
XLogP4.19
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[1-(cyclohexylcarbamoyl)cyclohexyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide with MolForge

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Related Compounds

N-[1-(cyclopentylcarbamoyl)cyclohexyl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 3238369
N-[1-(cyclopentylcarbamoyl)cyclohexyl]-N-(thiophen-2-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 3250615
N-[1-(cyclopentylcarbamoyl)cyclohexyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrazine-2-carboxamide
CID 7287931
N-methyl-N-(oxolan-2-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 110745419
N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 42771544
N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 95287975
2-[[1,3-benzodioxole-5-carbonyl(oxolan-2-ylmethyl)amino]methyl]-N-phenylmorpholine-4-carboxamide
CID 46060521
[2-(cyclohexylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2370567
1-N'-(1,3-benzodioxol-5-yl)-1-N-(oxolan-2-ylmethyl)cyclopropane-1,1-dicarboxamide
CID 108973367
N-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]phenyl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 26350169
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 2628710
N-[[4-(dimethylamino)phenyl]methyl]-N-(oxolan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 55360775

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyclohexylcarbamoyl)cyclohexyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[1-(cyclohexylcarbamoyl)cyclohexyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide (CID 40829015) is N-[1-(cyclohexylcarbamoyl)cyclohexyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[1-(cyclohexylcarbamoyl)cyclohexyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[1-(cyclohexylcarbamoyl)cyclohexyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide is O=C(c1ccc2c(c1)OCO2)N(C[C@@H]1CCCO1)C1(C(=O)NC2CCCCC2)CCCCC1.
What is the InChIKey of N-[1-(cyclohexylcarbamoyl)cyclohexyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is WKPVGRNNUUPOAK-NRFANRHFSA-N. The full InChI is InChI=1S/C26H36N2O5/c29-24(19-11-12-22-23(16-19)33-18-32-22)28(17-21-10-7-15-31-21)26(13-5-2-6-14-26)25(30)27-20-8-3-1-4-9-20/h11-12,16,20-21H,1-10,13-15,17-18H2,(H,27,30)/t21-/m0/s1.
What are the key properties of N-[1-(cyclohexylcarbamoyl)cyclohexyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide?
N-[1-(cyclohexylcarbamoyl)cyclohexyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 456.58 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyclohexylcarbamoyl)cyclohexyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 40829015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).