N-[2-(1,3-benzodioxole-5-carbonyl)-2-azabicyclo[2.2.1]heptan-6-yl]benzamide

C21H20N2O4 — CID 156601577

IUPACN-[2-(1,3-benzodioxole-5-carbonyl)-2-azabicyclo[2.2.1]heptan-6-yl]benzamide
SMILESO=C(NC1CC2CC1N(C(=O)c1ccc3c(c1)OCO3)C2)c1ccccc1
InChIInChI=1S/C21H20N2O4/c24-20(14-4-2-1-3-5-14)22-16-8-13-9-17(16)23(11-13)21(25)15-6-7-18-19(10-15)27-12-26-18/h1-7,10,13,16-17H,8-9,11-12H2,(H,22,24)
InChIKeyRBAHGYZBOPINAF-UHFFFAOYSA-N
MW364.40 g/mol
LogP2.45
Rot. Bonds3

About N-[2-(1,3-benzodioxole-5-carbonyl)-2-azabicyclo[2.2.1]heptan-6-yl]benzamide

N-[2-(1,3-benzodioxole-5-carbonyl)-2-azabicyclo[2.2.1]heptan-6-yl]benzamide (PubChem CID 156601577) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxole-5-carbonyl)-2-azabicyclo[2.2.1]heptan-6-yl]benzamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxole-5-carbonyl)-2-azabicyclo[2.2.1]heptan-6-yl]benzamide
PubChem CID156601577
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC NameN-[2-(1,3-benzodioxole-5-carbonyl)-2-azabicyclo[2.2.1]heptan-6-yl]benzamide
SMILESO=C(NC1CC2CC1N(C(=O)c1ccc3c(c1)OCO3)C2)c1ccccc1
InChIInChI=1S/C21H20N2O4/c24-20(14-4-2-1-3-5-14)22-16-8-13-9-17(16)23(11-13)21(25)15-6-7-18-19(10-15)27-12-26-18/h1-7,10,13,16-17H,8-9,11-12H2,(H,22,24)
InChIKeyRBAHGYZBOPINAF-UHFFFAOYSA-N
XLogP2.45
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(1,3-benzodioxole-5-carbonyl)-2-azabicyclo[2.2.1]heptan-6-yl]pyridine-3-carboxamide
CID 156601591
6-benzamido-N-(1,3-benzodioxol-5-yl)-2-azabicyclo[2.2.1]heptane-2-carboxamide
CID 156601988
N-[2-(3,5-dimethoxybenzoyl)-2-azabicyclo[2.2.1]heptan-6-yl]benzamide
CID 156602136
N-[2-(4-ethoxybenzoyl)-2-azabicyclo[2.2.1]heptan-6-yl]benzamide
CID 156602098
N-[(1R,4R,6S)-2-(2-methylbenzoyl)-2-azabicyclo[2.2.1]heptan-6-yl]benzamide
CID 53184790
N-[(1R,4R,6S)-2-(2-thiophen-2-ylacetyl)-2-azabicyclo[2.2.1]heptan-6-yl]benzamide
CID 53184754
6-benzamido-N-(2-chlorophenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide
CID 156601976
(1R,4R,6S)-6-benzamido-N-(3-ethylphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide
CID 91903403
N-[(1R,4R,6S)-2-[3-(trifluoromethoxy)benzoyl]-2-azabicyclo[2.2.1]heptan-6-yl]pyridine-3-carboxamide
CID 87052683
N-[(3S,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide
CID 110202444
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 45087059
N-[(1R,4R,6S)-2-(furan-2-carbonyl)-2-azabicyclo[2.2.1]heptan-6-yl]pyridine-3-carboxamide
CID 87052675

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxole-5-carbonyl)-2-azabicyclo[2.2.1]heptan-6-yl]benzamide?
The IUPAC name of N-[2-(1,3-benzodioxole-5-carbonyl)-2-azabicyclo[2.2.1]heptan-6-yl]benzamide (CID 156601577) is N-[2-(1,3-benzodioxole-5-carbonyl)-2-azabicyclo[2.2.1]heptan-6-yl]benzamide.
What is the SMILES notation for N-[2-(1,3-benzodioxole-5-carbonyl)-2-azabicyclo[2.2.1]heptan-6-yl]benzamide?
The canonical SMILES for N-[2-(1,3-benzodioxole-5-carbonyl)-2-azabicyclo[2.2.1]heptan-6-yl]benzamide is O=C(NC1CC2CC1N(C(=O)c1ccc3c(c1)OCO3)C2)c1ccccc1.
What is the InChIKey of N-[2-(1,3-benzodioxole-5-carbonyl)-2-azabicyclo[2.2.1]heptan-6-yl]benzamide?
The InChIKey is RBAHGYZBOPINAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c24-20(14-4-2-1-3-5-14)22-16-8-13-9-17(16)23(11-13)21(25)15-6-7-18-19(10-15)27-12-26-18/h1-7,10,13,16-17H,8-9,11-12H2,(H,22,24).
What are the key properties of N-[2-(1,3-benzodioxole-5-carbonyl)-2-azabicyclo[2.2.1]heptan-6-yl]benzamide?
N-[2-(1,3-benzodioxole-5-carbonyl)-2-azabicyclo[2.2.1]heptan-6-yl]benzamide has a molecular weight of 364.40 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxole-5-carbonyl)-2-azabicyclo[2.2.1]heptan-6-yl]benzamide is sourced from PubChem (CID 156601577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).