4-amino-5-chloro-2,2-dimethyl-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3H-1-benzofuran-7-carboxamide

C19H26ClN3O2 — CID 14838353

IUPAC4-amino-5-chloro-2,2-dimethyl-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3H-1-benzofuran-7-carboxamide
SMILESCN1C2CCC1CC(NC(=O)c1cc(Cl)c(N)c3c1OC(C)(C)C3)C2
InChIInChI=1S/C19H26ClN3O2/c1-19(2)9-14-16(21)15(20)8-13(17(14)25-19)18(24)22-10-6-11-4-5-12(7-10)23(11)3/h8,10-12H,4-7,9,21H2,1-3H3,(H,22,24)
InChIKeyHARDQWCZBWYPJQ-UHFFFAOYSA-N
MW363.89 g/mol
LogP2.99
Rot. Bonds2

About 4-amino-5-chloro-2,2-dimethyl-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3H-1-benzofuran-7-carboxamide

4-amino-5-chloro-2,2-dimethyl-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3H-1-benzofuran-7-carboxamide (PubChem CID 14838353) has the molecular formula C19H26ClN3O2 and a molecular weight of 363.89 g/mol. Its IUPAC name is 4-amino-5-chloro-2,2-dimethyl-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3H-1-benzofuran-7-carboxamide.

Molecular Properties

Compound Name4-amino-5-chloro-2,2-dimethyl-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3H-1-benzofuran-7-carboxamide
PubChem CID14838353
Molecular FormulaC19H26ClN3O2
Molecular Weight363.89 g/mol
Exact Mass363.17
IUPAC Name4-amino-5-chloro-2,2-dimethyl-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3H-1-benzofuran-7-carboxamide
SMILESCN1C2CCC1CC(NC(=O)c1cc(Cl)c(N)c3c1OC(C)(C)C3)C2
InChIInChI=1S/C19H26ClN3O2/c1-19(2)9-14-16(21)15(20)8-13(17(14)25-19)18(24)22-10-6-11-4-5-12(7-10)23(11)3/h8,10-12H,4-7,9,21H2,1-3H3,(H,22,24)
InChIKeyHARDQWCZBWYPJQ-UHFFFAOYSA-N
XLogP2.99
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.89
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Prucalopride
CID 3052762
Prucalopride Succinate
CID 9870009
SC 53116
CID 132337
Brl 24682
CID 9797313
Desbenzylclebopride
CID 42499
Zatosetron
CID 6918154
4-Amino-N-(8-benzoyl-8-aza-bicyclo[3.2.1]oct-3-yl)-5-chloro-2-methoxy-benzamide
CID 10069545
Adr 882
CID 132164
Revexepride
CID 9823762
4-amino-5-chloro-2-methoxy-N-[[(1S,4R,8S)-4-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl]benzamide iodide
CID 11496399
4-amino-5-chloro-N-[(6S)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-6-yl]-2-methoxybenzamide
CID 49799934
4-Amino-5-chloro-2-methoxy-N-(1-methyl-piperidin-4-yl)-benzamide
CID 44573

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-chloro-2,2-dimethyl-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3H-1-benzofuran-7-carboxamide?
The IUPAC name of 4-amino-5-chloro-2,2-dimethyl-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3H-1-benzofuran-7-carboxamide (CID 14838353) is 4-amino-5-chloro-2,2-dimethyl-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3H-1-benzofuran-7-carboxamide.
What is the SMILES notation for 4-amino-5-chloro-2,2-dimethyl-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3H-1-benzofuran-7-carboxamide?
The canonical SMILES for 4-amino-5-chloro-2,2-dimethyl-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3H-1-benzofuran-7-carboxamide is CN1C2CCC1CC(NC(=O)c1cc(Cl)c(N)c3c1OC(C)(C)C3)C2.
What is the InChIKey of 4-amino-5-chloro-2,2-dimethyl-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3H-1-benzofuran-7-carboxamide?
The InChIKey is HARDQWCZBWYPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN3O2/c1-19(2)9-14-16(21)15(20)8-13(17(14)25-19)18(24)22-10-6-11-4-5-12(7-10)23(11)3/h8,10-12H,4-7,9,21H2,1-3H3,(H,22,24).
What are the key properties of 4-amino-5-chloro-2,2-dimethyl-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3H-1-benzofuran-7-carboxamide?
4-amino-5-chloro-2,2-dimethyl-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3H-1-benzofuran-7-carboxamide has a molecular weight of 363.89 g/mol, XLogP of 2.99, 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-2,2-dimethyl-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3H-1-benzofuran-7-carboxamide is sourced from PubChem (CID 14838353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).