2-[4-(cyclobutylamino)piperidin-1-yl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)benzonitrile;methanol

C25H31N3O3 — CID 145408550

IUPAC2-[4-(cyclobutylamino)piperidin-1-yl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)benzonitrile;methanol
SMILESCO.N#Cc1c(-c2ccc3c(c2)OCCO3)cccc1N1CCC(NC2CCC2)CC1
InChIInChI=1S/C24H27N3O2.CH4O/c25-16-21-20(17-7-8-23-24(15-17)29-14-13-28-23)5-2-6-22(21)27-11-9-19(10-12-27)26-18-3-1-4-18;1-2/h2,5-8,15,18-19,26H,1,3-4,9-14H2;2H,1H3
InChIKeyHPAYAPKUOWCEAS-UHFFFAOYSA-N
MW421.54 g/mol
LogP3.72
Rot. Bonds4

About 2-[4-(cyclobutylamino)piperidin-1-yl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)benzonitrile;methanol

2-[4-(cyclobutylamino)piperidin-1-yl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)benzonitrile;methanol (PubChem CID 145408550) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is 2-[4-(cyclobutylamino)piperidin-1-yl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)benzonitrile;methanol.

Molecular Properties

Compound Name2-[4-(cyclobutylamino)piperidin-1-yl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)benzonitrile;methanol
PubChem CID145408550
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name2-[4-(cyclobutylamino)piperidin-1-yl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)benzonitrile;methanol
SMILESCO.N#Cc1c(-c2ccc3c(c2)OCCO3)cccc1N1CCC(NC2CCC2)CC1
InChIInChI=1S/C24H27N3O2.CH4O/c25-16-21-20(17-7-8-23-24(15-17)29-14-13-28-23)5-2-6-22(21)27-11-9-19(10-12-27)26-18-3-1-4-18;1-2/h2,5-8,15,18-19,26H,1,3-4,9-14H2;2H,1H3
InChIKeyHPAYAPKUOWCEAS-UHFFFAOYSA-N
XLogP3.72
TPSA77.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-(6,7-dihydro-5H-cyclopenta[f][1,3]benzodioxol-6-yl)piperidin-4-amine
CID 15839978
tert-butyl N-[1-[2-cyano-3-(4-cyano-3-fluorophenyl)phenyl]piperidin-4-yl]carbamate
CID 170357435
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(5-hydroxy-2,4-dimethylphenoxy)methyl]benzonitrile
CID 135202650
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-(5-methyl-2,3-dihydro-1H-inden-2-yl)piperidin-4-amine
CID 15839981
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-fluorobenzonitrile
CID 162515176
[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]phenyl]methanol
CID 164615718
2-[6-[(3-cyanophenyl)methoxy]-5-formyl-2-pyridinyl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)benzonitrile;ethane
CID 177149209
2-[[4-[(cyclopropylamino)methyl]phenyl]methoxy]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-3-carbonitrile
CID 137403651
2-[4-[(1,1-dioxothiolan-3-yl)amino]piperidin-1-yl]-6-fluorobenzonitrile
CID 75431457
1-(3,4-dihydro-2H-chromen-8-yl)-N-(6,7-dihydro-5H-cyclopenta[f][1,3]benzodioxol-6-yl)piperidin-4-amine
CID 15839998
N-[1-(2-cyano-3-fluorophenyl)piperidin-4-yl]-3-methyl-1,2-oxazole-5-carboxamide
CID 51106945
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(E)-2-(4-ethenyl-3,5-dimethoxyphenyl)ethenyl]benzonitrile
CID 138632552

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclobutylamino)piperidin-1-yl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)benzonitrile;methanol?
The IUPAC name of 2-[4-(cyclobutylamino)piperidin-1-yl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)benzonitrile;methanol (CID 145408550) is 2-[4-(cyclobutylamino)piperidin-1-yl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)benzonitrile;methanol.
What is the SMILES notation for 2-[4-(cyclobutylamino)piperidin-1-yl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)benzonitrile;methanol?
The canonical SMILES for 2-[4-(cyclobutylamino)piperidin-1-yl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)benzonitrile;methanol is CO.N#Cc1c(-c2ccc3c(c2)OCCO3)cccc1N1CCC(NC2CCC2)CC1.
What is the InChIKey of 2-[4-(cyclobutylamino)piperidin-1-yl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)benzonitrile;methanol?
The InChIKey is HPAYAPKUOWCEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2.CH4O/c25-16-21-20(17-7-8-23-24(15-17)29-14-13-28-23)5-2-6-22(21)27-11-9-19(10-12-27)26-18-3-1-4-18;1-2/h2,5-8,15,18-19,26H,1,3-4,9-14H2;2H,1H3.
What are the key properties of 2-[4-(cyclobutylamino)piperidin-1-yl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)benzonitrile;methanol?
2-[4-(cyclobutylamino)piperidin-1-yl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)benzonitrile;methanol has a molecular weight of 421.54 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclobutylamino)piperidin-1-yl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)benzonitrile;methanol is sourced from PubChem (CID 145408550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).