2-[amino-(3-aminocyclohexa-1,3-dien-1-yl)methylidene]-1-N'-tert-butyl-3-N'-ethenylpropanediimidamide

C16H26N6 — CID 163856056

IUPAC2-[amino-(3-aminocyclohexa-1,3-dien-1-yl)methylidene]-1-N'-tert-butyl-3-N'-ethenylpropanediimidamide
SMILESC=C/N=C(\N)C(=C(N)C1=CC(N)=CCC1)/C(N)=N/C(C)(C)C
InChIInChI=1S/C16H26N6/c1-5-21-14(19)12(15(20)22-16(2,3)4)13(18)10-7-6-8-11(17)9-10/h5,8-9H,1,6-7,17-18H2,2-4H3,(H2,19,21)(H2,20,22)
InChIKeyZYWDHXSGJWVUPB-UHFFFAOYSA-N
MW302.43 g/mol
LogP1.42
Rot. Bonds4

About 2-[amino-(3-aminocyclohexa-1,3-dien-1-yl)methylidene]-1-N'-tert-butyl-3-N'-ethenylpropanediimidamide

2-[amino-(3-aminocyclohexa-1,3-dien-1-yl)methylidene]-1-N'-tert-butyl-3-N'-ethenylpropanediimidamide (PubChem CID 163856056) has the molecular formula C16H26N6 and a molecular weight of 302.43 g/mol. Its IUPAC name is 2-[amino-(3-aminocyclohexa-1,3-dien-1-yl)methylidene]-1-N'-tert-butyl-3-N'-ethenylpropanediimidamide.

Molecular Properties

Compound Name2-[amino-(3-aminocyclohexa-1,3-dien-1-yl)methylidene]-1-N'-tert-butyl-3-N'-ethenylpropanediimidamide
PubChem CID163856056
Molecular FormulaC16H26N6
Molecular Weight302.43 g/mol
Exact Mass302.22
IUPAC Name2-[amino-(3-aminocyclohexa-1,3-dien-1-yl)methylidene]-1-N'-tert-butyl-3-N'-ethenylpropanediimidamide
SMILESC=C/N=C(\N)C(=C(N)C1=CC(N)=CCC1)/C(N)=N/C(C)(C)C
InChIInChI=1S/C16H26N6/c1-5-21-14(19)12(15(20)22-16(2,3)4)13(18)10-7-6-8-11(17)9-10/h5,8-9H,1,6-7,17-18H2,2-4H3,(H2,19,21)(H2,20,22)
InChIKeyZYWDHXSGJWVUPB-UHFFFAOYSA-N
XLogP1.42
TPSA128.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.43
LogP ≤ 51.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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'-methyl-2-[[(3E)-penta-1,3-dien-2-yl]amino]cyclohexa-1,3-diene-1-carboximidamide
CID 89091557
5-(4-Ethylidene-2,3-dimethylhepta-2,5-dienylidene)-6-methylidenepyrimidine-2,4-diamine
CID 123864881
(3E)-3-[(Z)-3-amino-4,4-dimethylpent-2-enylidene]-4-methylidenepyridin-2-amine
CID 138526010
(2Z,5Z)-N'-[(3Z,5Z)-6-amino-2-methylidenehexa-3,5-dienyl]-2-(1-aminoprop-2-enylidene)-3,4-dimethylidene-N-prop-1-en-2-ylocta-5,7-dienimidamide
CID 144148744
4-N-[4-[hexa-1,5-dien-2-yl(methyl)amino]butyl]-4-N-hex-1-en-2-yl-3-methyl-7-methylidene-6H-quinoline-2,4-diamine
CID 145439319
(2Z,4E)-3-imino-N',4-dimethyl-2-[(methylideneamino)methylidene]hepta-4,6-dienimidamide
CID 166940871
4-methylidene-3-(2-methylpent-2-en-3-ylimino)-5-[(3E)-penta-1,3-dien-3-yl]pyridin-2-amine
CID 169837461
(3Z)-2-(aminomethylidene)-3-[(4,6-dimethyl-2-methylidene-1H-pyridin-3-yl)methyl]-N-methylidene-N'-propan-2-ylhepta-3,6-dienimidamide
CID 173759250
(2Z)-N'-ethenyl-2-ethylidenepentanimidamide;(1Z,3Z)-hexa-1,3-diene-1,4-diamine
CID 177216892

Frequently Asked Questions

What is the IUPAC name of 2-[amino-(3-aminocyclohexa-1,3-dien-1-yl)methylidene]-1-N'-tert-butyl-3-N'-ethenylpropanediimidamide?
The IUPAC name of 2-[amino-(3-aminocyclohexa-1,3-dien-1-yl)methylidene]-1-N'-tert-butyl-3-N'-ethenylpropanediimidamide (CID 163856056) is 2-[amino-(3-aminocyclohexa-1,3-dien-1-yl)methylidene]-1-N'-tert-butyl-3-N'-ethenylpropanediimidamide.
What is the SMILES notation for 2-[amino-(3-aminocyclohexa-1,3-dien-1-yl)methylidene]-1-N'-tert-butyl-3-N'-ethenylpropanediimidamide?
The canonical SMILES for 2-[amino-(3-aminocyclohexa-1,3-dien-1-yl)methylidene]-1-N'-tert-butyl-3-N'-ethenylpropanediimidamide is C=C/N=C(\N)C(=C(N)C1=CC(N)=CCC1)/C(N)=N/C(C)(C)C.
What is the InChIKey of 2-[amino-(3-aminocyclohexa-1,3-dien-1-yl)methylidene]-1-N'-tert-butyl-3-N'-ethenylpropanediimidamide?
The InChIKey is ZYWDHXSGJWVUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N6/c1-5-21-14(19)12(15(20)22-16(2,3)4)13(18)10-7-6-8-11(17)9-10/h5,8-9H,1,6-7,17-18H2,2-4H3,(H2,19,21)(H2,20,22).
What are the key properties of 2-[amino-(3-aminocyclohexa-1,3-dien-1-yl)methylidene]-1-N'-tert-butyl-3-N'-ethenylpropanediimidamide?
2-[amino-(3-aminocyclohexa-1,3-dien-1-yl)methylidene]-1-N'-tert-butyl-3-N'-ethenylpropanediimidamide has a molecular weight of 302.43 g/mol, XLogP of 1.42, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-(3-aminocyclohexa-1,3-dien-1-yl)methylidene]-1-N'-tert-butyl-3-N'-ethenylpropanediimidamide is sourced from PubChem (CID 163856056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).