N-[amino-[(2-fluoro-6-methylcyclohexa-1,3-dien-1-yl)amino]methylidene]-4-methylpiperazine-1-carboximidamide

C14H23FN6 — CID 176530266

IUPACN-[amino-[(2-fluoro-6-methylcyclohexa-1,3-dien-1-yl)amino]methylidene]-4-methylpiperazine-1-carboximidamide
SMILES[H]/N=C(/N=C(N)NC1=C(F)C=CCC1C)N1CCN(C)CC1
InChIInChI=1S/C14H23FN6/c1-10-4-3-5-11(15)12(10)18-13(16)19-14(17)21-8-6-20(2)7-9-21/h3,5,10H,4,6-9H2,1-2H3,(H4,16,17,18,19)
InChIKeyGUTIQDKELJYSIH-UHFFFAOYSA-N
MW294.38 g/mol
LogP0.85
Rot. Bonds1

About N-[amino-[(2-fluoro-6-methylcyclohexa-1,3-dien-1-yl)amino]methylidene]-4-methylpiperazine-1-carboximidamide

N-[amino-[(2-fluoro-6-methylcyclohexa-1,3-dien-1-yl)amino]methylidene]-4-methylpiperazine-1-carboximidamide (PubChem CID 176530266) has the molecular formula C14H23FN6 and a molecular weight of 294.38 g/mol. Its IUPAC name is N-[amino-[(2-fluoro-6-methylcyclohexa-1,3-dien-1-yl)amino]methylidene]-4-methylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[amino-[(2-fluoro-6-methylcyclohexa-1,3-dien-1-yl)amino]methylidene]-4-methylpiperazine-1-carboximidamide
PubChem CID176530266
Molecular FormulaC14H23FN6
Molecular Weight294.38 g/mol
Exact Mass294.20
IUPAC NameN-[amino-[(2-fluoro-6-methylcyclohexa-1,3-dien-1-yl)amino]methylidene]-4-methylpiperazine-1-carboximidamide
SMILES[H]/N=C(/N=C(N)NC1=C(F)C=CCC1C)N1CCN(C)CC1
InChIInChI=1S/C14H23FN6/c1-10-4-3-5-11(15)12(10)18-13(16)19-14(17)21-8-6-20(2)7-9-21/h3,5,10H,4,6-9H2,1-2H3,(H4,16,17,18,19)
InChIKeyGUTIQDKELJYSIH-UHFFFAOYSA-N
XLogP0.85
TPSA80.74 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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'-[N'-(2-fluorocyclohexa-1,5-dien-1-yl)carbamimidoyl]-4-methylpiperazine-1-carboximidamide
CID 173714160
N-[N'-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)carbamimidoyl]piperidine-1-carboximidamide
CID 176526735
6-methylidene-5-[(Z)-3-methylpent-1-enyl]-4-piperazin-1-yl-1H-pyrimidine
CID 172616648

Frequently Asked Questions

What is the IUPAC name of N-[amino-[(2-fluoro-6-methylcyclohexa-1,3-dien-1-yl)amino]methylidene]-4-methylpiperazine-1-carboximidamide?
The IUPAC name of N-[amino-[(2-fluoro-6-methylcyclohexa-1,3-dien-1-yl)amino]methylidene]-4-methylpiperazine-1-carboximidamide (CID 176530266) is N-[amino-[(2-fluoro-6-methylcyclohexa-1,3-dien-1-yl)amino]methylidene]-4-methylpiperazine-1-carboximidamide.
What is the SMILES notation for N-[amino-[(2-fluoro-6-methylcyclohexa-1,3-dien-1-yl)amino]methylidene]-4-methylpiperazine-1-carboximidamide?
The canonical SMILES for N-[amino-[(2-fluoro-6-methylcyclohexa-1,3-dien-1-yl)amino]methylidene]-4-methylpiperazine-1-carboximidamide is [H]/N=C(/N=C(N)NC1=C(F)C=CCC1C)N1CCN(C)CC1.
What is the InChIKey of N-[amino-[(2-fluoro-6-methylcyclohexa-1,3-dien-1-yl)amino]methylidene]-4-methylpiperazine-1-carboximidamide?
The InChIKey is GUTIQDKELJYSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23FN6/c1-10-4-3-5-11(15)12(10)18-13(16)19-14(17)21-8-6-20(2)7-9-21/h3,5,10H,4,6-9H2,1-2H3,(H4,16,17,18,19).
What are the key properties of N-[amino-[(2-fluoro-6-methylcyclohexa-1,3-dien-1-yl)amino]methylidene]-4-methylpiperazine-1-carboximidamide?
N-[amino-[(2-fluoro-6-methylcyclohexa-1,3-dien-1-yl)amino]methylidene]-4-methylpiperazine-1-carboximidamide has a molecular weight of 294.38 g/mol, XLogP of 0.85, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-[(2-fluoro-6-methylcyclohexa-1,3-dien-1-yl)amino]methylidene]-4-methylpiperazine-1-carboximidamide is sourced from PubChem (CID 176530266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).