1-(2-adamantyl)-N-(1,3-benzodioxol-5-yl)piperidin-3-amine

C22H30N2O2 — CID 45230693

IUPAC1-(2-adamantyl)-N-(1,3-benzodioxol-5-yl)piperidin-3-amine
SMILESc1cc2c(cc1NC1CCCN(C3C4CC5CC(C4)CC3C5)C1)OCO2
InChIInChI=1S/C22H30N2O2/c1-2-19(23-18-3-4-20-21(11-18)26-13-25-20)12-24(5-1)22-16-7-14-6-15(9-16)10-17(22)8-14/h3-4,11,14-17,19,22-23H,1-2,5-10,12-13H2
InChIKeyPFXYFEDXDZSVGB-UHFFFAOYSA-N
MW354.49 g/mol
LogP4.12
Rot. Bonds3

About 1-(2-adamantyl)-N-(1,3-benzodioxol-5-yl)piperidin-3-amine

1-(2-adamantyl)-N-(1,3-benzodioxol-5-yl)piperidin-3-amine (PubChem CID 45230693) has the molecular formula C22H30N2O2 and a molecular weight of 354.49 g/mol. Its IUPAC name is 1-(2-adamantyl)-N-(1,3-benzodioxol-5-yl)piperidin-3-amine.

Molecular Properties

Compound Name1-(2-adamantyl)-N-(1,3-benzodioxol-5-yl)piperidin-3-amine
PubChem CID45230693
Molecular FormulaC22H30N2O2
Molecular Weight354.49 g/mol
Exact Mass354.23
IUPAC Name1-(2-adamantyl)-N-(1,3-benzodioxol-5-yl)piperidin-3-amine
SMILESc1cc2c(cc1NC1CCCN(C3C4CC5CC(C4)CC3C5)C1)OCO2
InChIInChI=1S/C22H30N2O2/c1-2-19(23-18-3-4-20-21(11-18)26-13-25-20)12-24(5-1)22-16-7-14-6-15(9-16)10-17(22)8-14/h3-4,11,14-17,19,22-23H,1-2,5-10,12-13H2
InChIKeyPFXYFEDXDZSVGB-UHFFFAOYSA-N
XLogP4.12
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-yl)-1-ethylazepan-4-amine
CID 65072696
1,3-benzodioxol-5-yl-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methanone
CID 42517146
3-(1,3-benzodioxol-5-yl)-1-[(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]propan-1-one
CID 42521512
1,3-benzodioxol-5-yl-[3-(3,4-difluoroanilino)piperidin-1-yl]methanone
CID 45178750
3-(1,3-benzodioxol-5-ylamino)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 45232169
(1S,2S,4S)-N-(1,3-benzodioxol-5-yl)bicyclo[2.2.1]heptane-2-carboxamide
CID 7079799
(1S,2R,4S)-N-(1,3-benzodioxol-5-yl)bicyclo[2.2.1]heptane-2-carboxamide
CID 7047583
(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-quinoxalin-2-ylpiperidin-3-amine
CID 95726672
(3R)-N-(1,3-benzodioxol-5-yl)-1-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]piperidin-3-amine
CID 42521884
N-(8-tricyclo[5.2.1.02,6]decanyl)-1,3-benzodioxol-5-amine
CID 43503205
5-[[(3R)-3-(1,3-benzodioxol-5-ylamino)piperidin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 98289924
1-(1,3-benzodioxol-5-yl)-3-[(3R)-1-methylsulfonylpiperidin-3-yl]urea
CID 94779230

Frequently Asked Questions

What is the IUPAC name of 1-(2-adamantyl)-N-(1,3-benzodioxol-5-yl)piperidin-3-amine?
The IUPAC name of 1-(2-adamantyl)-N-(1,3-benzodioxol-5-yl)piperidin-3-amine (CID 45230693) is 1-(2-adamantyl)-N-(1,3-benzodioxol-5-yl)piperidin-3-amine.
What is the SMILES notation for 1-(2-adamantyl)-N-(1,3-benzodioxol-5-yl)piperidin-3-amine?
The canonical SMILES for 1-(2-adamantyl)-N-(1,3-benzodioxol-5-yl)piperidin-3-amine is c1cc2c(cc1NC1CCCN(C3C4CC5CC(C4)CC3C5)C1)OCO2.
What is the InChIKey of 1-(2-adamantyl)-N-(1,3-benzodioxol-5-yl)piperidin-3-amine?
The InChIKey is PFXYFEDXDZSVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O2/c1-2-19(23-18-3-4-20-21(11-18)26-13-25-20)12-24(5-1)22-16-7-14-6-15(9-16)10-17(22)8-14/h3-4,11,14-17,19,22-23H,1-2,5-10,12-13H2.
What are the key properties of 1-(2-adamantyl)-N-(1,3-benzodioxol-5-yl)piperidin-3-amine?
1-(2-adamantyl)-N-(1,3-benzodioxol-5-yl)piperidin-3-amine has a molecular weight of 354.49 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-adamantyl)-N-(1,3-benzodioxol-5-yl)piperidin-3-amine is sourced from PubChem (CID 45230693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).