2,3,4-trimethoxy-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene)amino]benzamide

C18H25N3O4 — CID 153408978

IUPAC2,3,4-trimethoxy-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene)amino]benzamide
SMILESCOc1ccc(C(=O)NN=C2CC3CCC(C2)N3C)c(OC)c1OC
InChIInChI=1S/C18H25N3O4/c1-21-12-5-6-13(21)10-11(9-12)19-20-18(22)14-7-8-15(23-2)17(25-4)16(14)24-3/h7-8,12-13H,5-6,9-10H2,1-4H3,(H,20,22)
InChIKeyISBGKKBLVFYVOZ-UHFFFAOYSA-N
MW347.42 g/mol
LogP2.05
Rot. Bonds5

About 2,3,4-trimethoxy-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene)amino]benzamide

2,3,4-trimethoxy-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene)amino]benzamide (PubChem CID 153408978) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is 2,3,4-trimethoxy-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene)amino]benzamide.

Molecular Properties

Compound Name2,3,4-trimethoxy-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene)amino]benzamide
PubChem CID153408978
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name2,3,4-trimethoxy-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene)amino]benzamide
SMILESCOc1ccc(C(=O)NN=C2CC3CCC(C2)N3C)c(OC)c1OC
InChIInChI=1S/C18H25N3O4/c1-21-12-5-6-13(21)10-11(9-12)19-20-18(22)14-7-8-15(23-2)17(25-4)16(14)24-3/h7-8,12-13H,5-6,9-10H2,1-4H3,(H,20,22)
InChIKeyISBGKKBLVFYVOZ-UHFFFAOYSA-N
XLogP2.05
TPSA72.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,3-dimethoxy-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 13053662
[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]amino]urea
CID 779400
2,3,4-trimethoxy-N-[(1S,2R)-2-methylcyclohexyl]benzamide
CID 8023831
2,3,4-trimethoxy-N-(4-methylpiperazin-1-yl)benzamide
CID 9204696
2,3,4-trimethoxy-N-[(3R)-piperidin-3-yl]benzamide
CID 104645571
2,3,4-trimethoxy-N-[1-(3-methylpiperidin-1-yl)propan-2-yl]benzamide
CID 60572108
2,3,4-trimethoxy-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]benzamide
CID 9472517
N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]-2,3,4-trimethoxybenzamide
CID 60574123
2,3,4-trimethoxy-N-(3-methylpiperidin-4-yl)benzamide
CID 120558034
N-(2-chlorocyclopentyl)-2,3,4-trimethoxybenzamide
CID 106443653
N-(8-azabicyclo[3.2.1]octan-3-yl)-2,3,4-trimethoxybenzamide
CID 119457461
5-chloro-2-methoxy-N-[(E)-(3-methylcyclohexylidene)amino]benzamide
CID 6533231

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trimethoxy-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene)amino]benzamide?
The IUPAC name of 2,3,4-trimethoxy-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene)amino]benzamide (CID 153408978) is 2,3,4-trimethoxy-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene)amino]benzamide.
What is the SMILES notation for 2,3,4-trimethoxy-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene)amino]benzamide?
The canonical SMILES for 2,3,4-trimethoxy-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene)amino]benzamide is COc1ccc(C(=O)NN=C2CC3CCC(C2)N3C)c(OC)c1OC.
What is the InChIKey of 2,3,4-trimethoxy-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene)amino]benzamide?
The InChIKey is ISBGKKBLVFYVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-21-12-5-6-13(21)10-11(9-12)19-20-18(22)14-7-8-15(23-2)17(25-4)16(14)24-3/h7-8,12-13H,5-6,9-10H2,1-4H3,(H,20,22).
What are the key properties of 2,3,4-trimethoxy-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene)amino]benzamide?
2,3,4-trimethoxy-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene)amino]benzamide has a molecular weight of 347.42 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trimethoxy-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene)amino]benzamide is sourced from PubChem (CID 153408978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).