N-(1,3-benzodioxol-5-ylmethyl)adamantane-1-carboxamide

C19H23NO3 — CID 3108314

IUPACN-(1,3-benzodioxol-5-ylmethyl)adamantane-1-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H23NO3/c21-18(19-7-13-3-14(8-19)5-15(4-13)9-19)20-10-12-1-2-16-17(6-12)23-11-22-16/h1-2,6,13-15H,3-5,7-11H2,(H,20,21)
InChIKeyIHVKROPZRZOWMQ-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.25
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)adamantane-1-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)adamantane-1-carboxamide (PubChem CID 3108314) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)adamantane-1-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)adamantane-1-carboxamide
PubChem CID3108314
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)adamantane-1-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H23NO3/c21-18(19-7-13-3-14(8-19)5-15(4-13)9-19)20-10-12-1-2-16-17(6-12)23-11-22-16/h1-2,6,13-15H,3-5,7-11H2,(H,20,21)
InChIKeyIHVKROPZRZOWMQ-UHFFFAOYSA-N
XLogP3.25
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-phenylethyl)-1,3-benzodioxole-5-carboxamide
CID 669595
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylbenzamide
CID 670710
1-(1-Adamantyl)-3-(1,3-benzodioxol-5-ylmethyl)urea
CID 2883649
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)propanamide
CID 1529576
N-[1-(3,4-dimethoxyphenyl)ethyl]-1-adamantanecarboxamide
CID 2964280
N-(1,3-benzodioxol-5-ylmethyl)benzamide
CID 2306549
N-((2H-1,3-Benzodioxol-5-yl)methyl)ethanimidic acid
CID 290549
N-(1,3-benzodioxol-5-ylmethyl)-3-phenylpropanamide
CID 673798
N-(1,3-benzodioxol-5-ylmethyl)cyclohexanecarboxamide
CID 683219
N-(1,3-benzodioxol-5-ylmethyl)-4-methoxybenzamide
CID 789880
N-(1,3-benzodioxol-5-ylmethyl)-3-methoxybenzamide
CID 790127
N-(2-adamantyl)-1,3-benzodioxole-5-carboxamide
CID 892407

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)adamantane-1-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)adamantane-1-carboxamide (CID 3108314) is N-(1,3-benzodioxol-5-ylmethyl)adamantane-1-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)adamantane-1-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)adamantane-1-carboxamide is O=C(NCc1ccc2c(c1)OCO2)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)adamantane-1-carboxamide?
The InChIKey is IHVKROPZRZOWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3/c21-18(19-7-13-3-14(8-19)5-15(4-13)9-19)20-10-12-1-2-16-17(6-12)23-11-22-16/h1-2,6,13-15H,3-5,7-11H2,(H,20,21).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)adamantane-1-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)adamantane-1-carboxamide has a molecular weight of 313.40 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)adamantane-1-carboxamide is sourced from PubChem (CID 3108314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).