6-benzamido-N-(1,3-benzodioxol-5-yl)-2-azabicyclo[2.2.1]heptane-2-carboxamide

C21H21N3O4 — CID 156601988

IUPAC6-benzamido-N-(1,3-benzodioxol-5-yl)-2-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(NC1CC2CC1N(C(=O)Nc1ccc3c(c1)OCO3)C2)c1ccccc1
InChIInChI=1S/C21H21N3O4/c25-20(14-4-2-1-3-5-14)23-16-8-13-9-17(16)24(11-13)21(26)22-15-6-7-18-19(10-15)28-12-27-18/h1-7,10,13,16-17H,8-9,11-12H2,(H,22,26)(H,23,25)
InChIKeyBKIQWZOQTQZZQK-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.84
Rot. Bonds3

About 6-benzamido-N-(1,3-benzodioxol-5-yl)-2-azabicyclo[2.2.1]heptane-2-carboxamide

6-benzamido-N-(1,3-benzodioxol-5-yl)-2-azabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 156601988) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 6-benzamido-N-(1,3-benzodioxol-5-yl)-2-azabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name6-benzamido-N-(1,3-benzodioxol-5-yl)-2-azabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID156601988
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name6-benzamido-N-(1,3-benzodioxol-5-yl)-2-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(NC1CC2CC1N(C(=O)Nc1ccc3c(c1)OCO3)C2)c1ccccc1
InChIInChI=1S/C21H21N3O4/c25-20(14-4-2-1-3-5-14)23-16-8-13-9-17(16)24(11-13)21(26)22-15-6-7-18-19(10-15)28-12-27-18/h1-7,10,13,16-17H,8-9,11-12H2,(H,22,26)(H,23,25)
InChIKeyBKIQWZOQTQZZQK-UHFFFAOYSA-N
XLogP2.84
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-benzamido-N-(1,3-benzodioxol-5-yl)-2-azabicyclo[2.2.1]heptane-2-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[2-(1,3-benzodioxole-5-carbonyl)-2-azabicyclo[2.2.1]heptan-6-yl]benzamide
CID 156601577
(1R,4R,6S)-6-benzamido-N-(3-ethylphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide
CID 91903403
5-benzamido-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-azabicyclo[2.2.1]heptane-2-carboxamide
CID 156609917
6-benzamido-N-(2-chlorophenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide
CID 156601976
N-[2-(1,3-benzodioxole-5-carbonyl)-2-azabicyclo[2.2.1]heptan-6-yl]pyridine-3-carboxamide
CID 156601591
N-(1,3-benzodioxol-5-ylcarbamoyl)benzamide
CID 35142870
N-[2-(3,5-dimethoxybenzoyl)-2-azabicyclo[2.2.1]heptan-6-yl]benzamide
CID 156602136
(3aR,7aS)-N-(1,3-benzodioxol-5-yl)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxamide
CID 97260691
(2S,4S)-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 7443805
(3R,4R)-N-(1,3-benzodioxol-5-yl)-3-fluoro-4-hydroxypyrrolidine-1-carboxamide
CID 131923741
4-N-(1,3-benzodioxol-5-yl)-1-N-benzylbenzene-1,4-dicarboxamide
CID 109046758
3-(1,3-benzodioxol-5-ylamino)-1-phenylbut-2-en-1-one
CID 896427

Frequently Asked Questions

What is the IUPAC name of 6-benzamido-N-(1,3-benzodioxol-5-yl)-2-azabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of 6-benzamido-N-(1,3-benzodioxol-5-yl)-2-azabicyclo[2.2.1]heptane-2-carboxamide (CID 156601988) is 6-benzamido-N-(1,3-benzodioxol-5-yl)-2-azabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for 6-benzamido-N-(1,3-benzodioxol-5-yl)-2-azabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for 6-benzamido-N-(1,3-benzodioxol-5-yl)-2-azabicyclo[2.2.1]heptane-2-carboxamide is O=C(NC1CC2CC1N(C(=O)Nc1ccc3c(c1)OCO3)C2)c1ccccc1.
What is the InChIKey of 6-benzamido-N-(1,3-benzodioxol-5-yl)-2-azabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is BKIQWZOQTQZZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c25-20(14-4-2-1-3-5-14)23-16-8-13-9-17(16)24(11-13)21(26)22-15-6-7-18-19(10-15)28-12-27-18/h1-7,10,13,16-17H,8-9,11-12H2,(H,22,26)(H,23,25).
What are the key properties of 6-benzamido-N-(1,3-benzodioxol-5-yl)-2-azabicyclo[2.2.1]heptane-2-carboxamide?
6-benzamido-N-(1,3-benzodioxol-5-yl)-2-azabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 379.42 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzamido-N-(1,3-benzodioxol-5-yl)-2-azabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 156601988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).