2-amino-5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide

C13H18N4O — CID 67114778

IUPAC2-amino-5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide
SMILESCN1C[C@@H]2C[C@H]1CN2c1ccc(N)c(C(N)=O)c1
InChIInChI=1S/C13H18N4O/c1-16-6-10-4-9(16)7-17(10)8-2-3-12(14)11(5-8)13(15)18/h2-3,5,9-10H,4,6-7,14H2,1H3,(H2,15,18)/t9-,10-/m0/s1
InChIKeyUMVPHALOKJMKDQ-UWVGGRQHSA-N
MW246.31 g/mol
LogP0.26
Rot. Bonds2

About 2-amino-5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide

2-amino-5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide (PubChem CID 67114778) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-amino-5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide.

Molecular Properties

Compound Name2-amino-5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide
PubChem CID67114778
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name2-amino-5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide
SMILESCN1C[C@@H]2C[C@H]1CN2c1ccc(N)c(C(N)=O)c1
InChIInChI=1S/C13H18N4O/c1-16-6-10-4-9(16)7-17(10)8-2-3-12(14)11(5-8)13(15)18/h2-3,5,9-10H,4,6-7,14H2,1H3,(H2,15,18)/t9-,10-/m0/s1
InChIKeyUMVPHALOKJMKDQ-UWVGGRQHSA-N
XLogP0.26
TPSA75.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide?
The IUPAC name of 2-amino-5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide (CID 67114778) is 2-amino-5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide.
What is the SMILES notation for 2-amino-5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide?
The canonical SMILES for 2-amino-5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide is CN1C[C@@H]2C[C@H]1CN2c1ccc(N)c(C(N)=O)c1.
What is the InChIKey of 2-amino-5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide?
The InChIKey is UMVPHALOKJMKDQ-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H18N4O/c1-16-6-10-4-9(16)7-17(10)8-2-3-12(14)11(5-8)13(15)18/h2-3,5,9-10H,4,6-7,14H2,1H3,(H2,15,18)/t9-,10-/m0/s1.
What are the key properties of 2-amino-5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide?
2-amino-5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide has a molecular weight of 246.31 g/mol, XLogP of 0.26, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide is sourced from PubChem (CID 67114778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).