(3E)-N-(1-cyclopropylethyl)-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentanamide

C19H31N3O — CID 138665581

IUPAC(3E)-N-(1-cyclopropylethyl)-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentanamide
SMILESC=N/C(NC1(C)CC1)=C(\CC)C(C(=O)NC(C)C1CC1)=C(C)C
InChIInChI=1S/C19H31N3O/c1-7-15(17(20-6)22-19(5)10-11-19)16(12(2)3)18(23)21-13(4)14-8-9-14/h13-14,22H,6-11H2,1-5H3,(H,21,23)/b17-15-
InChIKeyXFYOBEOQCDIKMZ-ICFOKQHNSA-N
MW317.48 g/mol
LogP3.70
Rot. Bonds8

About (3E)-N-(1-cyclopropylethyl)-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentanamide

(3E)-N-(1-cyclopropylethyl)-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentanamide (PubChem CID 138665581) has the molecular formula C19H31N3O and a molecular weight of 317.48 g/mol. Its IUPAC name is (3E)-N-(1-cyclopropylethyl)-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentanamide.

Molecular Properties

Compound Name(3E)-N-(1-cyclopropylethyl)-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentanamide
PubChem CID138665581
Molecular FormulaC19H31N3O
Molecular Weight317.48 g/mol
Exact Mass317.25
IUPAC Name(3E)-N-(1-cyclopropylethyl)-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentanamide
SMILESC=N/C(NC1(C)CC1)=C(\CC)C(C(=O)NC(C)C1CC1)=C(C)C
InChIInChI=1S/C19H31N3O/c1-7-15(17(20-6)22-19(5)10-11-19)16(12(2)3)18(23)21-13(4)14-8-9-14/h13-14,22H,6-11H2,1-5H3,(H,21,23)/b17-15-
InChIKeyXFYOBEOQCDIKMZ-ICFOKQHNSA-N
XLogP3.70
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-N-(1-cyclopropylethyl)-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentanamide?
The IUPAC name of (3E)-N-(1-cyclopropylethyl)-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentanamide (CID 138665581) is (3E)-N-(1-cyclopropylethyl)-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentanamide.
What is the SMILES notation for (3E)-N-(1-cyclopropylethyl)-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentanamide?
The canonical SMILES for (3E)-N-(1-cyclopropylethyl)-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentanamide is C=N/C(NC1(C)CC1)=C(\CC)C(C(=O)NC(C)C1CC1)=C(C)C.
What is the InChIKey of (3E)-N-(1-cyclopropylethyl)-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentanamide?
The InChIKey is XFYOBEOQCDIKMZ-ICFOKQHNSA-N. The full InChI is InChI=1S/C19H31N3O/c1-7-15(17(20-6)22-19(5)10-11-19)16(12(2)3)18(23)21-13(4)14-8-9-14/h13-14,22H,6-11H2,1-5H3,(H,21,23)/b17-15-.
What are the key properties of (3E)-N-(1-cyclopropylethyl)-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentanamide?
(3E)-N-(1-cyclopropylethyl)-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentanamide has a molecular weight of 317.48 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-N-(1-cyclopropylethyl)-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentanamide is sourced from PubChem (CID 138665581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).