4-amino-5-chloro-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-2,3-dihydro-1-benzofuran-7-carboxamide;hydrochloride

C18H25Cl2N3O2 — CID 70071593

IUPAC4-amino-5-chloro-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-2,3-dihydro-1-benzofuran-7-carboxamide;hydrochloride
SMILESCN1[C@@H]2CCC[C@H]1CC(NC(=O)c1cc(Cl)c(N)c3c1OCC3)C2.Cl
InChIInChI=1S/C18H24ClN3O2.ClH/c1-22-11-3-2-4-12(22)8-10(7-11)21-18(23)14-9-15(19)16(20)13-5-6-24-17(13)14;/h9-12H,2-8,20H2,1H3,(H,21,23);1H/t10?,11-,12+;
InChIKeyPEVQTTBOVWZOCE-YSEZWWCESA-N
MW386.32 g/mol
LogP3.02
Rot. Bonds2

About 4-amino-5-chloro-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-2,3-dihydro-1-benzofuran-7-carboxamide;hydrochloride

4-amino-5-chloro-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-2,3-dihydro-1-benzofuran-7-carboxamide;hydrochloride (PubChem CID 70071593) has the molecular formula C18H25Cl2N3O2 and a molecular weight of 386.32 g/mol. Its IUPAC name is 4-amino-5-chloro-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-2,3-dihydro-1-benzofuran-7-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-amino-5-chloro-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-2,3-dihydro-1-benzofuran-7-carboxamide;hydrochloride
PubChem CID70071593
Molecular FormulaC18H25Cl2N3O2
Molecular Weight386.32 g/mol
Exact Mass385.13
IUPAC Name4-amino-5-chloro-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-2,3-dihydro-1-benzofuran-7-carboxamide;hydrochloride
SMILESCN1[C@@H]2CCC[C@H]1CC(NC(=O)c1cc(Cl)c(N)c3c1OCC3)C2.Cl
InChIInChI=1S/C18H24ClN3O2.ClH/c1-22-11-3-2-4-12(22)8-10(7-11)21-18(23)14-9-15(19)16(20)13-5-6-24-17(13)14;/h9-12H,2-8,20H2,1H3,(H,21,23);1H/t10?,11-,12+;
InChIKeyPEVQTTBOVWZOCE-YSEZWWCESA-N
XLogP3.02
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.32
LogP ≤ 53.02
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 4-amino-5-chloro-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-2,3-dihydro-1-benzofuran-7-carboxamide;hydrochloride?
The IUPAC name of 4-amino-5-chloro-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-2,3-dihydro-1-benzofuran-7-carboxamide;hydrochloride (CID 70071593) is 4-amino-5-chloro-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-2,3-dihydro-1-benzofuran-7-carboxamide;hydrochloride.
What is the SMILES notation for 4-amino-5-chloro-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-2,3-dihydro-1-benzofuran-7-carboxamide;hydrochloride?
The canonical SMILES for 4-amino-5-chloro-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-2,3-dihydro-1-benzofuran-7-carboxamide;hydrochloride is CN1[C@@H]2CCC[C@H]1CC(NC(=O)c1cc(Cl)c(N)c3c1OCC3)C2.Cl.
What is the InChIKey of 4-amino-5-chloro-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-2,3-dihydro-1-benzofuran-7-carboxamide;hydrochloride?
The InChIKey is PEVQTTBOVWZOCE-YSEZWWCESA-N. The full InChI is InChI=1S/C18H24ClN3O2.ClH/c1-22-11-3-2-4-12(22)8-10(7-11)21-18(23)14-9-15(19)16(20)13-5-6-24-17(13)14;/h9-12H,2-8,20H2,1H3,(H,21,23);1H/t10?,11-,12+;.
What are the key properties of 4-amino-5-chloro-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-2,3-dihydro-1-benzofuran-7-carboxamide;hydrochloride?
4-amino-5-chloro-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-2,3-dihydro-1-benzofuran-7-carboxamide;hydrochloride has a molecular weight of 386.32 g/mol, XLogP of 3.02, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-chloro-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-2,3-dihydro-1-benzofuran-7-carboxamide;hydrochloride is sourced from PubChem (CID 70071593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).