N-[amino-(2-methylphenyl)methylidene]-3-cyano-4-propan-2-yloxybenzenecarboximidamide;1-(2-hydroxyethyl)pyrrolidin-2-one

C25H31N5O3 — CID 145445592

IUPACN-[amino-(2-methylphenyl)methylidene]-3-cyano-4-propan-2-yloxybenzenecarboximidamide;1-(2-hydroxyethyl)pyrrolidin-2-one
SMILESO=C1CCCN1CCO.[H]/N=C(/N=C(\N)c1ccccc1C)c1ccc(OC(C)C)c(C#N)c1
InChIInChI=1S/C19H20N4O.C6H11NO2/c1-12(2)24-17-9-8-14(10-15(17)11-20)18(21)23-19(22)16-7-5-4-6-13(16)3;8-5-4-7-3-1-2-6(7)9/h4-10,12H,1-3H3,(H3,21,22,23);8H,1-5H2
InChIKeyZOKWXTZULZOWCR-UHFFFAOYSA-N
MW449.56 g/mol
LogP2.99
Rot. Bonds6

About N-[amino-(2-methylphenyl)methylidene]-3-cyano-4-propan-2-yloxybenzenecarboximidamide;1-(2-hydroxyethyl)pyrrolidin-2-one

N-[amino-(2-methylphenyl)methylidene]-3-cyano-4-propan-2-yloxybenzenecarboximidamide;1-(2-hydroxyethyl)pyrrolidin-2-one (PubChem CID 145445592) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is N-[amino-(2-methylphenyl)methylidene]-3-cyano-4-propan-2-yloxybenzenecarboximidamide;1-(2-hydroxyethyl)pyrrolidin-2-one.

Molecular Properties

Compound NameN-[amino-(2-methylphenyl)methylidene]-3-cyano-4-propan-2-yloxybenzenecarboximidamide;1-(2-hydroxyethyl)pyrrolidin-2-one
PubChem CID145445592
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC NameN-[amino-(2-methylphenyl)methylidene]-3-cyano-4-propan-2-yloxybenzenecarboximidamide;1-(2-hydroxyethyl)pyrrolidin-2-one
SMILESO=C1CCCN1CCO.[H]/N=C(/N=C(\N)c1ccccc1C)c1ccc(OC(C)C)c(C#N)c1
InChIInChI=1S/C19H20N4O.C6H11NO2/c1-12(2)24-17-9-8-14(10-15(17)11-20)18(21)23-19(22)16-7-5-4-6-13(16)3;8-5-4-7-3-1-2-6(7)9/h4-10,12H,1-3H3,(H3,21,22,23);8H,1-5H2
InChIKeyZOKWXTZULZOWCR-UHFFFAOYSA-N
XLogP2.99
TPSA135.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[amino-(2-methylphenyl)methylidene]-3-cyano-4-propan-2-yloxybenzenecarboximidamide;1-(2-hydroxyethyl)pyrrolidin-2-one?
The IUPAC name of N-[amino-(2-methylphenyl)methylidene]-3-cyano-4-propan-2-yloxybenzenecarboximidamide;1-(2-hydroxyethyl)pyrrolidin-2-one (CID 145445592) is N-[amino-(2-methylphenyl)methylidene]-3-cyano-4-propan-2-yloxybenzenecarboximidamide;1-(2-hydroxyethyl)pyrrolidin-2-one.
What is the SMILES notation for N-[amino-(2-methylphenyl)methylidene]-3-cyano-4-propan-2-yloxybenzenecarboximidamide;1-(2-hydroxyethyl)pyrrolidin-2-one?
The canonical SMILES for N-[amino-(2-methylphenyl)methylidene]-3-cyano-4-propan-2-yloxybenzenecarboximidamide;1-(2-hydroxyethyl)pyrrolidin-2-one is O=C1CCCN1CCO.[H]/N=C(/N=C(\N)c1ccccc1C)c1ccc(OC(C)C)c(C#N)c1.
What is the InChIKey of N-[amino-(2-methylphenyl)methylidene]-3-cyano-4-propan-2-yloxybenzenecarboximidamide;1-(2-hydroxyethyl)pyrrolidin-2-one?
The InChIKey is ZOKWXTZULZOWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O.C6H11NO2/c1-12(2)24-17-9-8-14(10-15(17)11-20)18(21)23-19(22)16-7-5-4-6-13(16)3;8-5-4-7-3-1-2-6(7)9/h4-10,12H,1-3H3,(H3,21,22,23);8H,1-5H2.
What are the key properties of N-[amino-(2-methylphenyl)methylidene]-3-cyano-4-propan-2-yloxybenzenecarboximidamide;1-(2-hydroxyethyl)pyrrolidin-2-one?
N-[amino-(2-methylphenyl)methylidene]-3-cyano-4-propan-2-yloxybenzenecarboximidamide;1-(2-hydroxyethyl)pyrrolidin-2-one has a molecular weight of 449.56 g/mol, XLogP of 2.99, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-(2-methylphenyl)methylidene]-3-cyano-4-propan-2-yloxybenzenecarboximidamide;1-(2-hydroxyethyl)pyrrolidin-2-one is sourced from PubChem (CID 145445592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).