[(E)-3-[3-methyl-1-[2-(methylamino)ethyl]-2,9-dihydrocyclohepta[b]pyrazin-6-yl]prop-2-enyl]cyanamide

C17H23N5 — CID 143424368

IUPAC[(E)-3-[3-methyl-1-[2-(methylamino)ethyl]-2,9-dihydrocyclohepta[b]pyrazin-6-yl]prop-2-enyl]cyanamide
SMILESCNCCN1CC(C)=NC2=C1CC=CC(/C=C/CNC#N)=C2
InChIInChI=1S/C17H23N5/c1-14-12-22(10-9-19-2)17-7-3-5-15(11-16(17)21-14)6-4-8-20-13-18/h3-6,11,19-20H,7-10,12H2,1-2H3/b6-4+
InChIKeyVISNHCULMAAMRZ-GQCTYLIASA-N
MW297.41 g/mol
LogP1.71
Rot. Bonds6

About [(E)-3-[3-methyl-1-[2-(methylamino)ethyl]-2,9-dihydrocyclohepta[b]pyrazin-6-yl]prop-2-enyl]cyanamide

[(E)-3-[3-methyl-1-[2-(methylamino)ethyl]-2,9-dihydrocyclohepta[b]pyrazin-6-yl]prop-2-enyl]cyanamide (PubChem CID 143424368) has the molecular formula C17H23N5 and a molecular weight of 297.41 g/mol. Its IUPAC name is [(E)-3-[3-methyl-1-[2-(methylamino)ethyl]-2,9-dihydrocyclohepta[b]pyrazin-6-yl]prop-2-enyl]cyanamide.

Molecular Properties

Compound Name[(E)-3-[3-methyl-1-[2-(methylamino)ethyl]-2,9-dihydrocyclohepta[b]pyrazin-6-yl]prop-2-enyl]cyanamide
PubChem CID143424368
Molecular FormulaC17H23N5
Molecular Weight297.41 g/mol
Exact Mass297.20
IUPAC Name[(E)-3-[3-methyl-1-[2-(methylamino)ethyl]-2,9-dihydrocyclohepta[b]pyrazin-6-yl]prop-2-enyl]cyanamide
SMILESCNCCN1CC(C)=NC2=C1CC=CC(/C=C/CNC#N)=C2
InChIInChI=1S/C17H23N5/c1-14-12-22(10-9-19-2)17-7-3-5-15(11-16(17)21-14)6-4-8-20-13-18/h3-6,11,19-20H,7-10,12H2,1-2H3/b6-4+
InChIKeyVISNHCULMAAMRZ-GQCTYLIASA-N
XLogP1.71
TPSA63.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.41
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

(10Z,12E)-7,13-dimethyl-1,4,7-triazacyclotetradeca-10,12-dien-9-imine
CID 141878696
3,7-dimethyl-2,7-dihydro-1H-cyclohepta[b]pyrazine;ethane
CID 142072078
(3Z,5Z,7E,9Z)-5-[4-[(tert-butylamino)methyl]-2-methyl-2H-pyridin-1-yl]-7-ethenyl-10-methyl-4-(propan-2-ylideneamino)dodeca-1,3,5,7,9-pentaen-6-amine;ethane
CID 142198854
(3Z,5Z,7E,9Z)-5-[4-[(tert-butylamino)methyl]-2-methyl-2H-pyridin-1-yl]-7-ethenyl-10-methyl-4-(propan-2-ylideneamino)dodeca-1,3,5,7,9-pentaen-6-amine
CID 142198855

Frequently Asked Questions

What is the IUPAC name of [(E)-3-[3-methyl-1-[2-(methylamino)ethyl]-2,9-dihydrocyclohepta[b]pyrazin-6-yl]prop-2-enyl]cyanamide?
The IUPAC name of [(E)-3-[3-methyl-1-[2-(methylamino)ethyl]-2,9-dihydrocyclohepta[b]pyrazin-6-yl]prop-2-enyl]cyanamide (CID 143424368) is [(E)-3-[3-methyl-1-[2-(methylamino)ethyl]-2,9-dihydrocyclohepta[b]pyrazin-6-yl]prop-2-enyl]cyanamide.
What is the SMILES notation for [(E)-3-[3-methyl-1-[2-(methylamino)ethyl]-2,9-dihydrocyclohepta[b]pyrazin-6-yl]prop-2-enyl]cyanamide?
The canonical SMILES for [(E)-3-[3-methyl-1-[2-(methylamino)ethyl]-2,9-dihydrocyclohepta[b]pyrazin-6-yl]prop-2-enyl]cyanamide is CNCCN1CC(C)=NC2=C1CC=CC(/C=C/CNC#N)=C2.
What is the InChIKey of [(E)-3-[3-methyl-1-[2-(methylamino)ethyl]-2,9-dihydrocyclohepta[b]pyrazin-6-yl]prop-2-enyl]cyanamide?
The InChIKey is VISNHCULMAAMRZ-GQCTYLIASA-N. The full InChI is InChI=1S/C17H23N5/c1-14-12-22(10-9-19-2)17-7-3-5-15(11-16(17)21-14)6-4-8-20-13-18/h3-6,11,19-20H,7-10,12H2,1-2H3/b6-4+.
What are the key properties of [(E)-3-[3-methyl-1-[2-(methylamino)ethyl]-2,9-dihydrocyclohepta[b]pyrazin-6-yl]prop-2-enyl]cyanamide?
[(E)-3-[3-methyl-1-[2-(methylamino)ethyl]-2,9-dihydrocyclohepta[b]pyrazin-6-yl]prop-2-enyl]cyanamide has a molecular weight of 297.41 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-[3-methyl-1-[2-(methylamino)ethyl]-2,9-dihydrocyclohepta[b]pyrazin-6-yl]prop-2-enyl]cyanamide is sourced from PubChem (CID 143424368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).