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5-benzyl-N-(2-methoxyethyl)-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-amine

C20H23N5O — CID 118159433

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-benzyl-N-(2-methoxyethyl)-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-amine
SMILESCOCCNc1cc2c(cc(C)n2Cc2ccccc2)n2c(C)nnc12
InChIInChI=1S/C20H23N5O/c1-14-11-19-18(24(14)13-16-7-5-4-6-8-16)12-17(21-9-10-26-3)20-23-22-15(2)25(19)20/h4-8,11-12,21H,9-10,13H2,1-3H3
InChIKeyJZAUHFMPXGJWNT-UHFFFAOYSA-N
MW349.44 g/mol
LogP3.41
Rot. Bonds6

About 5-benzyl-N-(2-methoxyethyl)-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-amine

5-benzyl-N-(2-methoxyethyl)-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-amine (PubChem CID 118159433) has the molecular formula C20H23N5O and a molecular weight of 349.44 g/mol. Its IUPAC name is 5-benzyl-N-(2-methoxyethyl)-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-amine.

Molecular Properties

Compound Name5-benzyl-N-(2-methoxyethyl)-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-amine
PubChem CID118159433
Molecular FormulaC20H23N5O
Molecular Weight349.44 g/mol
Exact Mass349.19
IUPAC Name5-benzyl-N-(2-methoxyethyl)-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-amine
SMILESCOCCNc1cc2c(cc(C)n2Cc2ccccc2)n2c(C)nnc12
InChIInChI=1S/C20H23N5O/c1-14-11-19-18(24(14)13-16-7-5-4-6-8-16)12-17(21-9-10-26-3)20-23-22-15(2)25(19)20/h4-8,11-12,21H,9-10,13H2,1-3H3
InChIKeyJZAUHFMPXGJWNT-UHFFFAOYSA-N
XLogP3.41
TPSA56.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-benzyl-N-(2-methoxyethyl)-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-(2-methoxyethyl)-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-amine?
The IUPAC name of 5-benzyl-N-(2-methoxyethyl)-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-amine (CID 118159433) is 5-benzyl-N-(2-methoxyethyl)-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-amine.
What is the SMILES notation for 5-benzyl-N-(2-methoxyethyl)-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-amine?
The canonical SMILES for 5-benzyl-N-(2-methoxyethyl)-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-amine is COCCNc1cc2c(cc(C)n2Cc2ccccc2)n2c(C)nnc12.
What is the InChIKey of 5-benzyl-N-(2-methoxyethyl)-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-amine?
The InChIKey is JZAUHFMPXGJWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O/c1-14-11-19-18(24(14)13-16-7-5-4-6-8-16)12-17(21-9-10-26-3)20-23-22-15(2)25(19)20/h4-8,11-12,21H,9-10,13H2,1-3H3.
What are the key properties of 5-benzyl-N-(2-methoxyethyl)-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-amine?
5-benzyl-N-(2-methoxyethyl)-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-amine has a molecular weight of 349.44 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-(2-methoxyethyl)-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-amine is sourced from PubChem (CID 118159433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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