N'-[(1,3-dimethylimidazol-2-ylidene)amino]-N-[(5-ethyl-1-methyl-4,5-dihydroazepin-2-yl)imino]ethanimidamide

C16H25N7 — CID 172984772

IUPACN'-[(1,3-dimethylimidazol-2-ylidene)amino]-N-[(5-ethyl-1-methyl-4,5-dihydroazepin-2-yl)imino]ethanimidamide
SMILESCCC1C=CN(C)C(/N=N/C(C)=N/N=c2n(C)ccn2C)=CC1
InChIInChI=1S/C16H25N7/c1-6-14-7-8-15(21(3)10-9-14)19-17-13(2)18-20-16-22(4)11-12-23(16)5/h8-12,14H,6-7H2,1-5H3/b18-13+,19-17+
InChIKeyIEYNUUIXUTVFRY-JYRUFNGFSA-N
MW315.43 g/mol
LogP2.77
Rot. Bonds3

About N'-[(1,3-dimethylimidazol-2-ylidene)amino]-N-[(5-ethyl-1-methyl-4,5-dihydroazepin-2-yl)imino]ethanimidamide

N'-[(1,3-dimethylimidazol-2-ylidene)amino]-N-[(5-ethyl-1-methyl-4,5-dihydroazepin-2-yl)imino]ethanimidamide (PubChem CID 172984772) has the molecular formula C16H25N7 and a molecular weight of 315.43 g/mol. Its IUPAC name is N'-[(1,3-dimethylimidazol-2-ylidene)amino]-N-[(5-ethyl-1-methyl-4,5-dihydroazepin-2-yl)imino]ethanimidamide.

Molecular Properties

Compound NameN'-[(1,3-dimethylimidazol-2-ylidene)amino]-N-[(5-ethyl-1-methyl-4,5-dihydroazepin-2-yl)imino]ethanimidamide
PubChem CID172984772
Molecular FormulaC16H25N7
Molecular Weight315.43 g/mol
Exact Mass315.22
IUPAC NameN'-[(1,3-dimethylimidazol-2-ylidene)amino]-N-[(5-ethyl-1-methyl-4,5-dihydroazepin-2-yl)imino]ethanimidamide
SMILESCCC1C=CN(C)C(/N=N/C(C)=N/N=c2n(C)ccn2C)=CC1
InChIInChI=1S/C16H25N7/c1-6-14-7-8-15(21(3)10-9-14)19-17-13(2)18-20-16-22(4)11-12-23(16)5/h8-12,14H,6-7H2,1-5H3/b18-13+,19-17+
InChIKeyIEYNUUIXUTVFRY-JYRUFNGFSA-N
XLogP2.77
TPSA62.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.43
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(1,3-dimethylimidazol-2-ylidene)amino]-N-[(5-ethyl-1-methyl-4,5-dihydroazepin-2-yl)imino]ethanimidamide?
The IUPAC name of N'-[(1,3-dimethylimidazol-2-ylidene)amino]-N-[(5-ethyl-1-methyl-4,5-dihydroazepin-2-yl)imino]ethanimidamide (CID 172984772) is N'-[(1,3-dimethylimidazol-2-ylidene)amino]-N-[(5-ethyl-1-methyl-4,5-dihydroazepin-2-yl)imino]ethanimidamide.
What is the SMILES notation for N'-[(1,3-dimethylimidazol-2-ylidene)amino]-N-[(5-ethyl-1-methyl-4,5-dihydroazepin-2-yl)imino]ethanimidamide?
The canonical SMILES for N'-[(1,3-dimethylimidazol-2-ylidene)amino]-N-[(5-ethyl-1-methyl-4,5-dihydroazepin-2-yl)imino]ethanimidamide is CCC1C=CN(C)C(/N=N/C(C)=N/N=c2n(C)ccn2C)=CC1.
What is the InChIKey of N'-[(1,3-dimethylimidazol-2-ylidene)amino]-N-[(5-ethyl-1-methyl-4,5-dihydroazepin-2-yl)imino]ethanimidamide?
The InChIKey is IEYNUUIXUTVFRY-JYRUFNGFSA-N. The full InChI is InChI=1S/C16H25N7/c1-6-14-7-8-15(21(3)10-9-14)19-17-13(2)18-20-16-22(4)11-12-23(16)5/h8-12,14H,6-7H2,1-5H3/b18-13+,19-17+.
What are the key properties of N'-[(1,3-dimethylimidazol-2-ylidene)amino]-N-[(5-ethyl-1-methyl-4,5-dihydroazepin-2-yl)imino]ethanimidamide?
N'-[(1,3-dimethylimidazol-2-ylidene)amino]-N-[(5-ethyl-1-methyl-4,5-dihydroazepin-2-yl)imino]ethanimidamide has a molecular weight of 315.43 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1,3-dimethylimidazol-2-ylidene)amino]-N-[(5-ethyl-1-methyl-4,5-dihydroazepin-2-yl)imino]ethanimidamide is sourced from PubChem (CID 172984772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).