2-[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-ium-1-yl]-N-(cyclopropylmethyl)acetamide

C18H25N2O4+ — CID 7442593

IUPAC2-[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-ium-1-yl]-N-(cyclopropylmethyl)acetamide
SMILESO=C(C[NH+]1CCC(O)(c2ccc3c(c2)OCO3)CC1)NCC1CC1
InChIInChI=1S/C18H24N2O4/c21-17(19-10-13-1-2-13)11-20-7-5-18(22,6-8-20)14-3-4-15-16(9-14)24-12-23-15/h3-4,9,13,22H,1-2,5-8,10-12H2,(H,19,21)/p+1
InChIKeyCDODKBBCEADQGL-UHFFFAOYSA-O
MW333.41 g/mol
LogP-0.19
Rot. Bonds5

About 2-[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-ium-1-yl]-N-(cyclopropylmethyl)acetamide

2-[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-ium-1-yl]-N-(cyclopropylmethyl)acetamide (PubChem CID 7442593) has the molecular formula C18H25N2O4+ and a molecular weight of 333.41 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-ium-1-yl]-N-(cyclopropylmethyl)acetamide.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-ium-1-yl]-N-(cyclopropylmethyl)acetamide
PubChem CID7442593
Molecular FormulaC18H25N2O4+
Molecular Weight333.41 g/mol
Exact Mass333.18
IUPAC Name2-[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-ium-1-yl]-N-(cyclopropylmethyl)acetamide
SMILESO=C(C[NH+]1CCC(O)(c2ccc3c(c2)OCO3)CC1)NCC1CC1
InChIInChI=1S/C18H24N2O4/c21-17(19-10-13-1-2-13)11-20-7-5-18(22,6-8-20)14-3-4-15-16(9-14)24-12-23-15/h3-4,9,13,22H,1-2,5-8,10-12H2,(H,19,21)/p+1
InChIKeyCDODKBBCEADQGL-UHFFFAOYSA-O
XLogP-0.19
TPSA72.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzodioxol-5-ylmethylamino)-N-(cyclopropylmethyl)acetamide
CID 60720069
2-(azocan-1-ium-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 8583734
1-(1,3-benzodioxol-5-yl)-3-(cyclopropylmethyl)urea
CID 47152145
N-[(4-hydroxycyclohexyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 106123022
3-(1,3-benzodioxol-5-yl)oxetan-3-ol
CID 75406892
N-(1,3-benzodioxol-5-yl)-2-(4-benzylpiperidin-1-ium-1-yl)acetamide
CID 2697635
2-(cyclopropylmethylamino)-N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]acetamide;hydrochloride
CID 119697130
2-(1,3-benzodioxol-5-yl)-N-(pyrrolidin-3-ylmethyl)acetamide
CID 115271866
(1S,5S)-3-(1,3-benzodioxol-5-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 98113270
1-(1,3-benzodioxole-5-carbonyl)-N-(cyclohexylmethyl)azetidine-3-carboxamide
CID 90512909
tert-butyl 3-(1,3-benzodioxol-5-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171960069
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-(4-methylpiperidin-1-ium-1-yl)acetamide
CID 9443894

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-ium-1-yl]-N-(cyclopropylmethyl)acetamide?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-ium-1-yl]-N-(cyclopropylmethyl)acetamide (CID 7442593) is 2-[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-ium-1-yl]-N-(cyclopropylmethyl)acetamide.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-ium-1-yl]-N-(cyclopropylmethyl)acetamide?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-ium-1-yl]-N-(cyclopropylmethyl)acetamide is O=C(C[NH+]1CCC(O)(c2ccc3c(c2)OCO3)CC1)NCC1CC1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-ium-1-yl]-N-(cyclopropylmethyl)acetamide?
The InChIKey is CDODKBBCEADQGL-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H24N2O4/c21-17(19-10-13-1-2-13)11-20-7-5-18(22,6-8-20)14-3-4-15-16(9-14)24-12-23-15/h3-4,9,13,22H,1-2,5-8,10-12H2,(H,19,21)/p+1.
What are the key properties of 2-[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-ium-1-yl]-N-(cyclopropylmethyl)acetamide?
2-[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-ium-1-yl]-N-(cyclopropylmethyl)acetamide has a molecular weight of 333.41 g/mol, XLogP of -0.19, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-ium-1-yl]-N-(cyclopropylmethyl)acetamide is sourced from PubChem (CID 7442593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).