N-(2-adamantyl)-1,3-benzodioxole-5-carboxamide

C18H21NO3 — CID 892407

IUPACN-(2-adamantyl)-1,3-benzodioxole-5-carboxamide
SMILESO=C(NC1C2CC3CC(C2)CC1C3)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H21NO3/c20-18(12-1-2-15-16(8-12)22-9-21-15)19-17-13-4-10-3-11(6-13)7-14(17)5-10/h1-2,8,10-11,13-14,17H,3-7,9H2,(H,19,20)
InChIKeyNFZLOAQFDKFCQT-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.97
Rot. Bonds2

About N-(2-adamantyl)-1,3-benzodioxole-5-carboxamide

N-(2-adamantyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 892407) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is N-(2-adamantyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(2-adamantyl)-1,3-benzodioxole-5-carboxamide
PubChem CID892407
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC NameN-(2-adamantyl)-1,3-benzodioxole-5-carboxamide
SMILESO=C(NC1C2CC3CC(C2)CC1C3)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H21NO3/c20-18(12-1-2-15-16(8-12)22-9-21-15)19-17-13-4-10-3-11(6-13)7-14(17)5-10/h1-2,8,10-11,13-14,17H,3-7,9H2,(H,19,20)
InChIKeyNFZLOAQFDKFCQT-UHFFFAOYSA-N
XLogP2.97
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(2-adamantyl)-1,3-benzodioxole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-adamantyl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(2-adamantyl)-1,3-benzodioxole-5-carboxamide (CID 892407) is N-(2-adamantyl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(2-adamantyl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(2-adamantyl)-1,3-benzodioxole-5-carboxamide is O=C(NC1C2CC3CC(C2)CC1C3)c1ccc2c(c1)OCO2.
What is the InChIKey of N-(2-adamantyl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is NFZLOAQFDKFCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c20-18(12-1-2-15-16(8-12)22-9-21-15)19-17-13-4-10-3-11(6-13)7-14(17)5-10/h1-2,8,10-11,13-14,17H,3-7,9H2,(H,19,20).
What are the key properties of N-(2-adamantyl)-1,3-benzodioxole-5-carboxamide?
N-(2-adamantyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 299.37 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 892407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).