(2S)-2-[1-[(E)-[(E)-3-(2-methylphenyl)pent-3-en-2-ylidene]amino]oxyethenyl]pyrrolidine-1-carboximidamide

C19H26N4O — CID 145378577

IUPAC(2S)-2-[1-[(E)-[(E)-3-(2-methylphenyl)pent-3-en-2-ylidene]amino]oxyethenyl]pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCC[C@H]1C(=C)O/N=C(C)/C(=C/C)c1ccccc1C
InChIInChI=1S/C19H26N4O/c1-5-16(17-10-7-6-9-13(17)2)14(3)22-24-15(4)18-11-8-12-23(18)19(20)21/h5-7,9-10,18H,4,8,11-12H2,1-3H3,(H3,20,21)/b16-5-,22-14+/t18-/m0/s1
InChIKeyORPYEZOLSMLLNG-XOUBQPERSA-N
MW326.44 g/mol
LogP3.66
Rot. Bonds5

About (2S)-2-[1-[(E)-[(E)-3-(2-methylphenyl)pent-3-en-2-ylidene]amino]oxyethenyl]pyrrolidine-1-carboximidamide

(2S)-2-[1-[(E)-[(E)-3-(2-methylphenyl)pent-3-en-2-ylidene]amino]oxyethenyl]pyrrolidine-1-carboximidamide (PubChem CID 145378577) has the molecular formula C19H26N4O and a molecular weight of 326.44 g/mol. Its IUPAC name is (2S)-2-[1-[(E)-[(E)-3-(2-methylphenyl)pent-3-en-2-ylidene]amino]oxyethenyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name(2S)-2-[1-[(E)-[(E)-3-(2-methylphenyl)pent-3-en-2-ylidene]amino]oxyethenyl]pyrrolidine-1-carboximidamide
PubChem CID145378577
Molecular FormulaC19H26N4O
Molecular Weight326.44 g/mol
Exact Mass326.21
IUPAC Name(2S)-2-[1-[(E)-[(E)-3-(2-methylphenyl)pent-3-en-2-ylidene]amino]oxyethenyl]pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCC[C@H]1C(=C)O/N=C(C)/C(=C/C)c1ccccc1C
InChIInChI=1S/C19H26N4O/c1-5-16(17-10-7-6-9-13(17)2)14(3)22-24-15(4)18-11-8-12-23(18)19(20)21/h5-7,9-10,18H,4,8,11-12H2,1-3H3,(H3,20,21)/b16-5-,22-14+/t18-/m0/s1
InChIKeyORPYEZOLSMLLNG-XOUBQPERSA-N
XLogP3.66
TPSA74.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-[(E)-[(E)-3-(2-methylphenyl)pent-3-en-2-ylidene]amino]oxyethenyl]pyrrolidine-1-carboximidamide?
The IUPAC name of (2S)-2-[1-[(E)-[(E)-3-(2-methylphenyl)pent-3-en-2-ylidene]amino]oxyethenyl]pyrrolidine-1-carboximidamide (CID 145378577) is (2S)-2-[1-[(E)-[(E)-3-(2-methylphenyl)pent-3-en-2-ylidene]amino]oxyethenyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for (2S)-2-[1-[(E)-[(E)-3-(2-methylphenyl)pent-3-en-2-ylidene]amino]oxyethenyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for (2S)-2-[1-[(E)-[(E)-3-(2-methylphenyl)pent-3-en-2-ylidene]amino]oxyethenyl]pyrrolidine-1-carboximidamide is [H]/N=C(\N)N1CCC[C@H]1C(=C)O/N=C(C)/C(=C/C)c1ccccc1C.
What is the InChIKey of (2S)-2-[1-[(E)-[(E)-3-(2-methylphenyl)pent-3-en-2-ylidene]amino]oxyethenyl]pyrrolidine-1-carboximidamide?
The InChIKey is ORPYEZOLSMLLNG-XOUBQPERSA-N. The full InChI is InChI=1S/C19H26N4O/c1-5-16(17-10-7-6-9-13(17)2)14(3)22-24-15(4)18-11-8-12-23(18)19(20)21/h5-7,9-10,18H,4,8,11-12H2,1-3H3,(H3,20,21)/b16-5-,22-14+/t18-/m0/s1.
What are the key properties of (2S)-2-[1-[(E)-[(E)-3-(2-methylphenyl)pent-3-en-2-ylidene]amino]oxyethenyl]pyrrolidine-1-carboximidamide?
(2S)-2-[1-[(E)-[(E)-3-(2-methylphenyl)pent-3-en-2-ylidene]amino]oxyethenyl]pyrrolidine-1-carboximidamide has a molecular weight of 326.44 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-[(E)-[(E)-3-(2-methylphenyl)pent-3-en-2-ylidene]amino]oxyethenyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 145378577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).