3-[amino-[(4-methylcyclohepta-1,3,6-trien-1-yl)amino]methylidene]-1,1-dimethylguanidine

C12H19N5 — CID 176519651

IUPAC3-[amino-[(4-methylcyclohepta-1,3,6-trien-1-yl)amino]methylidene]-1,1-dimethylguanidine
SMILES[H]/N=C(/N=C(N)NC1=CC=C(C)CC=C1)N(C)C
InChIInChI=1S/C12H19N5/c1-9-5-4-6-10(8-7-9)15-11(13)16-12(14)17(2)3/h4,6-8H,5H2,1-3H3,(H4,13,14,15,16)
InChIKeyUDSRBTKHBHNHOM-UHFFFAOYSA-N
MW233.32 g/mol
LogP1.18
Rot. Bonds1

About 3-[amino-[(4-methylcyclohepta-1,3,6-trien-1-yl)amino]methylidene]-1,1-dimethylguanidine

3-[amino-[(4-methylcyclohepta-1,3,6-trien-1-yl)amino]methylidene]-1,1-dimethylguanidine (PubChem CID 176519651) has the molecular formula C12H19N5 and a molecular weight of 233.32 g/mol. Its IUPAC name is 3-[amino-[(4-methylcyclohepta-1,3,6-trien-1-yl)amino]methylidene]-1,1-dimethylguanidine.

Molecular Properties

Compound Name3-[amino-[(4-methylcyclohepta-1,3,6-trien-1-yl)amino]methylidene]-1,1-dimethylguanidine
PubChem CID176519651
Molecular FormulaC12H19N5
Molecular Weight233.32 g/mol
Exact Mass233.16
IUPAC Name3-[amino-[(4-methylcyclohepta-1,3,6-trien-1-yl)amino]methylidene]-1,1-dimethylguanidine
SMILES[H]/N=C(/N=C(N)NC1=CC=C(C)CC=C1)N(C)C
InChIInChI=1S/C12H19N5/c1-9-5-4-6-10(8-7-9)15-11(13)16-12(14)17(2)3/h4,6-8H,5H2,1-3H3,(H4,13,14,15,16)
InChIKeyUDSRBTKHBHNHOM-UHFFFAOYSA-N
XLogP1.18
TPSA77.50 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.32
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[(2Z,5Z)-3-amino-2-(methylamino)-4-methylidenehepta-2,5-dienyl]-2-methylguanidine
CID 134310260
2-ethyl-1-[(3E,5Z)-3-methylocta-3,5,7-trien-4-yl]guanidine
CID 142083489
2-methyl-1-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]guanidine
CID 144190799
2-[1-(ethenylamino)-2-methylprop-1-enyl]-1-[(3E)-5-methylhexa-1,3,5-trien-3-yl]-3-methylideneguanidine
CID 145496993
[Amino-(cyclohexa-1,5-dien-1-ylamino)methylidene]-methylazanium;ethane
CID 145594549
1-Cyclohepta-1,3,6-trien-1-yl-3-(diaminomethylidene)-2-methylguanidine
CID 145606983
1-Cyclohepta-1,4,6-trien-1-yl-3-ethyl-1,2-dimethylguanidine
CID 146532026
1,2-Bis(4-ethenylcyclohepta-1,3,6-trien-1-yl)guanidine
CID 170085299
1-[(1E,3Z)-1-[(3E,4Z)-3-[(E)-3-(diaminomethylideneamino)but-2-enylidene]-4-ethylidene-2-methylcyclopenten-1-yl]penta-1,3-dien-2-yl]guanidine
CID 176541292
2-[(1E)-2-methyl-4-(methylamino)penta-1,4-dienyl]-1-[(3E,5Z)-8-methylnona-1,3,5,8-tetraen-4-yl]guanidine
CID 143590505
1-Cyclopenta-1,4-dien-1-yl-3-(diaminomethylidene)-1-methylguanidine
CID 157078725
3-(Diaminomethylidene)-1-methyl-1-(4-methylcyclopenta-1,4-dien-1-yl)guanidine
CID 157099842

Frequently Asked Questions

What is the IUPAC name of 3-[amino-[(4-methylcyclohepta-1,3,6-trien-1-yl)amino]methylidene]-1,1-dimethylguanidine?
The IUPAC name of 3-[amino-[(4-methylcyclohepta-1,3,6-trien-1-yl)amino]methylidene]-1,1-dimethylguanidine (CID 176519651) is 3-[amino-[(4-methylcyclohepta-1,3,6-trien-1-yl)amino]methylidene]-1,1-dimethylguanidine.
What is the SMILES notation for 3-[amino-[(4-methylcyclohepta-1,3,6-trien-1-yl)amino]methylidene]-1,1-dimethylguanidine?
The canonical SMILES for 3-[amino-[(4-methylcyclohepta-1,3,6-trien-1-yl)amino]methylidene]-1,1-dimethylguanidine is [H]/N=C(/N=C(N)NC1=CC=C(C)CC=C1)N(C)C.
What is the InChIKey of 3-[amino-[(4-methylcyclohepta-1,3,6-trien-1-yl)amino]methylidene]-1,1-dimethylguanidine?
The InChIKey is UDSRBTKHBHNHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5/c1-9-5-4-6-10(8-7-9)15-11(13)16-12(14)17(2)3/h4,6-8H,5H2,1-3H3,(H4,13,14,15,16).
What are the key properties of 3-[amino-[(4-methylcyclohepta-1,3,6-trien-1-yl)amino]methylidene]-1,1-dimethylguanidine?
3-[amino-[(4-methylcyclohepta-1,3,6-trien-1-yl)amino]methylidene]-1,1-dimethylguanidine has a molecular weight of 233.32 g/mol, XLogP of 1.18, 1 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino-[(4-methylcyclohepta-1,3,6-trien-1-yl)amino]methylidene]-1,1-dimethylguanidine is sourced from PubChem (CID 176519651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).