1-(diaminomethylidene)-3-[2-(2-methylcyclohexa-2,4-dien-1-yl)ethyl]guanidine

C11H19N5 — CID 176523951

IUPAC1-(diaminomethylidene)-3-[2-(2-methylcyclohexa-2,4-dien-1-yl)ethyl]guanidine
SMILES[H]/N=C(/N=C(N)N)NCCC1CC=CC=C1C
InChIInChI=1S/C11H19N5/c1-8-4-2-3-5-9(8)6-7-15-11(14)16-10(12)13/h2-4,9H,5-7H2,1H3,(H6,12,13,14,15,16)
InChIKeyCLBORLUFEWXUES-UHFFFAOYSA-N
MW221.31 g/mol
LogP0.70
Rot. Bonds3

About 1-(diaminomethylidene)-3-[2-(2-methylcyclohexa-2,4-dien-1-yl)ethyl]guanidine

1-(diaminomethylidene)-3-[2-(2-methylcyclohexa-2,4-dien-1-yl)ethyl]guanidine (PubChem CID 176523951) has the molecular formula C11H19N5 and a molecular weight of 221.31 g/mol. Its IUPAC name is 1-(diaminomethylidene)-3-[2-(2-methylcyclohexa-2,4-dien-1-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-(diaminomethylidene)-3-[2-(2-methylcyclohexa-2,4-dien-1-yl)ethyl]guanidine
PubChem CID176523951
Molecular FormulaC11H19N5
Molecular Weight221.31 g/mol
Exact Mass221.16
IUPAC Name1-(diaminomethylidene)-3-[2-(2-methylcyclohexa-2,4-dien-1-yl)ethyl]guanidine
SMILES[H]/N=C(/N=C(N)N)NCCC1CC=CC=C1C
InChIInChI=1S/C11H19N5/c1-8-4-2-3-5-9(8)6-7-15-11(14)16-10(12)13/h2-4,9H,5-7H2,1H3,(H6,12,13,14,15,16)
InChIKeyCLBORLUFEWXUES-UHFFFAOYSA-N
XLogP0.70
TPSA100.28 Ų
H-Bond Donors4
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.31
LogP ≤ 50.70
H-Bond Donors ≤ 54
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

N-[5-[(E)-4-methylpent-1-enyl]-1,2,3,4-tetrahydropyridin-6-yl]methanimine
CID 139448306
ethane;N-[4-methyl-5-[(Z)-prop-1-enyl]-1,2,3,4-tetrahydropyridin-6-yl]methanimine
CID 141921307
N-(1-amino-2-ethenylpentyl)-N'-(2-cyclohexa-1,5-dien-1-ylbutyl)methanimidamide
CID 146661126
1-[3-[(1Z,3Z,8Z,10Z)-5,12-dimethylidenecyclododeca-1,3,6,8,10-pentaen-1-yl]propyl]-2-methylguanidine
CID 164071290
N'-[[(1R)-3-[(3R)-1-(methylamino)pentan-3-yl]cyclohexa-2,4-dien-1-yl]methyl]methanimidamide
CID 174333379
2-cyclohex-3-en-1-yl-4-N,4-N-dimethyl-1,2-dihydro-1,3,5-triazine-4,6-diamine
CID 176537741
1-[2-(Cyclohexen-1-yl)ethyl]-2-(3-methylbutyl)guanidine
CID 111025058
1-(2-ethylbutyl)-2-methyl-3-[(E)-pent-3-enyl]guanidine
CID 111986491
1-ethyl-2-(2-ethylbutyl)-3-[(E)-pent-3-enyl]guanidine
CID 111986503
1-(Cyclohex-3-en-1-ylmethyl)-2-methyl-3-prop-2-enylguanidine
CID 119116302
1-(Cyclohex-3-en-1-ylmethyl)-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 119120130
1-(Cyclohex-3-en-1-ylmethyl)-2-(2-methylprop-2-enyl)guanidine
CID 119120131

Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylidene)-3-[2-(2-methylcyclohexa-2,4-dien-1-yl)ethyl]guanidine?
The IUPAC name of 1-(diaminomethylidene)-3-[2-(2-methylcyclohexa-2,4-dien-1-yl)ethyl]guanidine (CID 176523951) is 1-(diaminomethylidene)-3-[2-(2-methylcyclohexa-2,4-dien-1-yl)ethyl]guanidine.
What is the SMILES notation for 1-(diaminomethylidene)-3-[2-(2-methylcyclohexa-2,4-dien-1-yl)ethyl]guanidine?
The canonical SMILES for 1-(diaminomethylidene)-3-[2-(2-methylcyclohexa-2,4-dien-1-yl)ethyl]guanidine is [H]/N=C(/N=C(N)N)NCCC1CC=CC=C1C.
What is the InChIKey of 1-(diaminomethylidene)-3-[2-(2-methylcyclohexa-2,4-dien-1-yl)ethyl]guanidine?
The InChIKey is CLBORLUFEWXUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5/c1-8-4-2-3-5-9(8)6-7-15-11(14)16-10(12)13/h2-4,9H,5-7H2,1H3,(H6,12,13,14,15,16).
What are the key properties of 1-(diaminomethylidene)-3-[2-(2-methylcyclohexa-2,4-dien-1-yl)ethyl]guanidine?
1-(diaminomethylidene)-3-[2-(2-methylcyclohexa-2,4-dien-1-yl)ethyl]guanidine has a molecular weight of 221.31 g/mol, XLogP of 0.70, 3 rotatable bonds, 4 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-3-[2-(2-methylcyclohexa-2,4-dien-1-yl)ethyl]guanidine is sourced from PubChem (CID 176523951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).