N'-methyl-2-[[(3E)-penta-1,3-dien-2-yl]amino]cyclohexa-1,3-diene-1-carboximidamide

C13H19N3 — CID 89091557

IUPACN'-methyl-2-[[(3E)-penta-1,3-dien-2-yl]amino]cyclohexa-1,3-diene-1-carboximidamide
SMILESC=C(/C=C/C)NC1=C(/C(N)=N/C)CCC=C1
InChIInChI=1S/C13H19N3/c1-4-7-10(2)16-12-9-6-5-8-11(12)13(14)15-3/h4,6-7,9,16H,2,5,8H2,1,3H3,(H2,14,15)/b7-4+
InChIKeyYMYOXYIAYSYDNW-QPJJXVBHSA-N
MW217.32 g/mol
LogP2.26
Rot. Bonds4

About N'-methyl-2-[[(3E)-penta-1,3-dien-2-yl]amino]cyclohexa-1,3-diene-1-carboximidamide

N'-methyl-2-[[(3E)-penta-1,3-dien-2-yl]amino]cyclohexa-1,3-diene-1-carboximidamide (PubChem CID 89091557) has the molecular formula C13H19N3 and a molecular weight of 217.32 g/mol. Its IUPAC name is N'-methyl-2-[[(3E)-penta-1,3-dien-2-yl]amino]cyclohexa-1,3-diene-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-2-[[(3E)-penta-1,3-dien-2-yl]amino]cyclohexa-1,3-diene-1-carboximidamide
PubChem CID89091557
Molecular FormulaC13H19N3
Molecular Weight217.32 g/mol
Exact Mass217.16
IUPAC NameN'-methyl-2-[[(3E)-penta-1,3-dien-2-yl]amino]cyclohexa-1,3-diene-1-carboximidamide
SMILESC=C(/C=C/C)NC1=C(/C(N)=N/C)CCC=C1
InChIInChI=1S/C13H19N3/c1-4-7-10(2)16-12-9-6-5-8-11(12)13(14)15-3/h4,6-7,9,16H,2,5,8H2,1,3H3,(H2,14,15)/b7-4+
InChIKeyYMYOXYIAYSYDNW-QPJJXVBHSA-N
XLogP2.26
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.32
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-methyl-2-[[(3E)-penta-1,3-dien-2-yl]amino]cyclohexa-1,3-diene-1-carboximidamide?
The IUPAC name of N'-methyl-2-[[(3E)-penta-1,3-dien-2-yl]amino]cyclohexa-1,3-diene-1-carboximidamide (CID 89091557) is N'-methyl-2-[[(3E)-penta-1,3-dien-2-yl]amino]cyclohexa-1,3-diene-1-carboximidamide.
What is the SMILES notation for N'-methyl-2-[[(3E)-penta-1,3-dien-2-yl]amino]cyclohexa-1,3-diene-1-carboximidamide?
The canonical SMILES for N'-methyl-2-[[(3E)-penta-1,3-dien-2-yl]amino]cyclohexa-1,3-diene-1-carboximidamide is C=C(/C=C/C)NC1=C(/C(N)=N/C)CCC=C1.
What is the InChIKey of N'-methyl-2-[[(3E)-penta-1,3-dien-2-yl]amino]cyclohexa-1,3-diene-1-carboximidamide?
The InChIKey is YMYOXYIAYSYDNW-QPJJXVBHSA-N. The full InChI is InChI=1S/C13H19N3/c1-4-7-10(2)16-12-9-6-5-8-11(12)13(14)15-3/h4,6-7,9,16H,2,5,8H2,1,3H3,(H2,14,15)/b7-4+.
What are the key properties of N'-methyl-2-[[(3E)-penta-1,3-dien-2-yl]amino]cyclohexa-1,3-diene-1-carboximidamide?
N'-methyl-2-[[(3E)-penta-1,3-dien-2-yl]amino]cyclohexa-1,3-diene-1-carboximidamide has a molecular weight of 217.32 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-2-[[(3E)-penta-1,3-dien-2-yl]amino]cyclohexa-1,3-diene-1-carboximidamide is sourced from PubChem (CID 89091557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).