N-[(3E)-4-[butan-2-yl(methylaminomethyl)amino]buta-1,3-dien-2-yl]-N'-ethylmethanimidamide

C13H26N4 — CID 155371480

IUPACN-[(3E)-4-[butan-2-yl(methylaminomethyl)amino]buta-1,3-dien-2-yl]-N'-ethylmethanimidamide
SMILESC=C(/C=C/N(CNC)C(C)CC)N/C=N/CC
InChIInChI=1S/C13H26N4/c1-6-13(4)17(11-14-5)9-8-12(3)16-10-15-7-2/h8-10,13-14H,3,6-7,11H2,1-2,4-5H3,(H,15,16)/b9-8+
InChIKeyYUZCAOVXHOPYLA-CMDGGOBGSA-N
MW238.38 g/mol
LogP1.93
Rot. Bonds9

About N-[(3E)-4-[butan-2-yl(methylaminomethyl)amino]buta-1,3-dien-2-yl]-N'-ethylmethanimidamide

N-[(3E)-4-[butan-2-yl(methylaminomethyl)amino]buta-1,3-dien-2-yl]-N'-ethylmethanimidamide (PubChem CID 155371480) has the molecular formula C13H26N4 and a molecular weight of 238.38 g/mol. Its IUPAC name is N-[(3E)-4-[butan-2-yl(methylaminomethyl)amino]buta-1,3-dien-2-yl]-N'-ethylmethanimidamide.

Molecular Properties

Compound NameN-[(3E)-4-[butan-2-yl(methylaminomethyl)amino]buta-1,3-dien-2-yl]-N'-ethylmethanimidamide
PubChem CID155371480
Molecular FormulaC13H26N4
Molecular Weight238.38 g/mol
Exact Mass238.22
IUPAC NameN-[(3E)-4-[butan-2-yl(methylaminomethyl)amino]buta-1,3-dien-2-yl]-N'-ethylmethanimidamide
SMILESC=C(/C=C/N(CNC)C(C)CC)N/C=N/CC
InChIInChI=1S/C13H26N4/c1-6-13(4)17(11-14-5)9-8-12(3)16-10-15-7-2/h8-10,13-14H,3,6-7,11H2,1-2,4-5H3,(H,15,16)/b9-8+
InChIKeyYUZCAOVXHOPYLA-CMDGGOBGSA-N
XLogP1.93
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.38
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-[(3E)-4-[butan-2-yl(methylaminomethyl)amino]buta-1,3-dien-2-yl]-N'-ethylmethanimidamide?
The IUPAC name of N-[(3E)-4-[butan-2-yl(methylaminomethyl)amino]buta-1,3-dien-2-yl]-N'-ethylmethanimidamide (CID 155371480) is N-[(3E)-4-[butan-2-yl(methylaminomethyl)amino]buta-1,3-dien-2-yl]-N'-ethylmethanimidamide.
What is the SMILES notation for N-[(3E)-4-[butan-2-yl(methylaminomethyl)amino]buta-1,3-dien-2-yl]-N'-ethylmethanimidamide?
The canonical SMILES for N-[(3E)-4-[butan-2-yl(methylaminomethyl)amino]buta-1,3-dien-2-yl]-N'-ethylmethanimidamide is C=C(/C=C/N(CNC)C(C)CC)N/C=N/CC.
What is the InChIKey of N-[(3E)-4-[butan-2-yl(methylaminomethyl)amino]buta-1,3-dien-2-yl]-N'-ethylmethanimidamide?
The InChIKey is YUZCAOVXHOPYLA-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H26N4/c1-6-13(4)17(11-14-5)9-8-12(3)16-10-15-7-2/h8-10,13-14H,3,6-7,11H2,1-2,4-5H3,(H,15,16)/b9-8+.
What are the key properties of N-[(3E)-4-[butan-2-yl(methylaminomethyl)amino]buta-1,3-dien-2-yl]-N'-ethylmethanimidamide?
N-[(3E)-4-[butan-2-yl(methylaminomethyl)amino]buta-1,3-dien-2-yl]-N'-ethylmethanimidamide has a molecular weight of 238.38 g/mol, XLogP of 1.93, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-4-[butan-2-yl(methylaminomethyl)amino]buta-1,3-dien-2-yl]-N'-ethylmethanimidamide is sourced from PubChem (CID 155371480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).