N'-amino-3-[2-[1-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]ethenyl]pyrrolidin-1-yl]but-3-enimidamide

C17H27N5 — CID 165139674

IUPACN'-amino-3-[2-[1-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]ethenyl]pyrrolidin-1-yl]but-3-enimidamide
SMILESC=C/C=C(\C=C)CNC(=C)C1CCCN1C(=C)C/C(N)=N/N
InChIInChI=1S/C17H27N5/c1-5-8-15(6-2)12-20-14(4)16-9-7-10-22(16)13(3)11-17(18)21-19/h5-6,8,16,20H,1-4,7,9-12,19H2,(H2,18,21)/b15-8+
InChIKeyMLFWJVWCMUONAB-OVCLIPMQSA-N
MW301.44 g/mol
LogP1.99
Rot. Bonds9

About N'-amino-3-[2-[1-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]ethenyl]pyrrolidin-1-yl]but-3-enimidamide

N'-amino-3-[2-[1-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]ethenyl]pyrrolidin-1-yl]but-3-enimidamide (PubChem CID 165139674) has the molecular formula C17H27N5 and a molecular weight of 301.44 g/mol. Its IUPAC name is N'-amino-3-[2-[1-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]ethenyl]pyrrolidin-1-yl]but-3-enimidamide.

Molecular Properties

Compound NameN'-amino-3-[2-[1-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]ethenyl]pyrrolidin-1-yl]but-3-enimidamide
PubChem CID165139674
Molecular FormulaC17H27N5
Molecular Weight301.44 g/mol
Exact Mass301.23
IUPAC NameN'-amino-3-[2-[1-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]ethenyl]pyrrolidin-1-yl]but-3-enimidamide
SMILESC=C/C=C(\C=C)CNC(=C)C1CCCN1C(=C)C/C(N)=N/N
InChIInChI=1S/C17H27N5/c1-5-8-15(6-2)12-20-14(4)16-9-7-10-22(16)13(3)11-17(18)21-19/h5-6,8,16,20H,1-4,7,9-12,19H2,(H2,18,21)/b15-8+
InChIKeyMLFWJVWCMUONAB-OVCLIPMQSA-N
XLogP1.99
TPSA79.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.44
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-amino-3-[2-[1-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]ethenyl]pyrrolidin-1-yl]but-3-enimidamide?
The IUPAC name of N'-amino-3-[2-[1-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]ethenyl]pyrrolidin-1-yl]but-3-enimidamide (CID 165139674) is N'-amino-3-[2-[1-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]ethenyl]pyrrolidin-1-yl]but-3-enimidamide.
What is the SMILES notation for N'-amino-3-[2-[1-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]ethenyl]pyrrolidin-1-yl]but-3-enimidamide?
The canonical SMILES for N'-amino-3-[2-[1-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]ethenyl]pyrrolidin-1-yl]but-3-enimidamide is C=C/C=C(\C=C)CNC(=C)C1CCCN1C(=C)C/C(N)=N/N.
What is the InChIKey of N'-amino-3-[2-[1-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]ethenyl]pyrrolidin-1-yl]but-3-enimidamide?
The InChIKey is MLFWJVWCMUONAB-OVCLIPMQSA-N. The full InChI is InChI=1S/C17H27N5/c1-5-8-15(6-2)12-20-14(4)16-9-7-10-22(16)13(3)11-17(18)21-19/h5-6,8,16,20H,1-4,7,9-12,19H2,(H2,18,21)/b15-8+.
What are the key properties of N'-amino-3-[2-[1-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]ethenyl]pyrrolidin-1-yl]but-3-enimidamide?
N'-amino-3-[2-[1-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]ethenyl]pyrrolidin-1-yl]but-3-enimidamide has a molecular weight of 301.44 g/mol, XLogP of 1.99, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-amino-3-[2-[1-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]ethenyl]pyrrolidin-1-yl]but-3-enimidamide is sourced from PubChem (CID 165139674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).