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

C20H33N3O — CID 138665801

IUPAC(3E)-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-N-[1-(1-methylcyclopropyl)ethyl]-2-propan-2-ylidenepentanamide
SMILESC=N/C(NC1(C)CC1)=C(\CC)C(C(=O)NC(C)C1(C)CC1)=C(C)C
InChIInChI=1S/C20H33N3O/c1-8-15(17(21-7)23-20(6)11-12-20)16(13(2)3)18(24)22-14(4)19(5)9-10-19/h14,23H,7-12H2,1-6H3,(H,22,24)/b17-15-
InChIKeyPDMOAVWTIRROBI-ICFOKQHNSA-N
MW331.50 g/mol
LogP4.09
Rot. Bonds8

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

(3E)-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-N-[1-(1-methylcyclopropyl)ethyl]-2-propan-2-ylidenepentanamide (PubChem CID 138665801) has the molecular formula C20H33N3O and a molecular weight of 331.50 g/mol. Its IUPAC name is (3E)-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-N-[1-(1-methylcyclopropyl)ethyl]-2-propan-2-ylidenepentanamide.

Molecular Properties

Compound Name(3E)-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-N-[1-(1-methylcyclopropyl)ethyl]-2-propan-2-ylidenepentanamide
PubChem CID138665801
Molecular FormulaC20H33N3O
Molecular Weight331.50 g/mol
Exact Mass331.26
IUPAC Name(3E)-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-N-[1-(1-methylcyclopropyl)ethyl]-2-propan-2-ylidenepentanamide
SMILESC=N/C(NC1(C)CC1)=C(\CC)C(C(=O)NC(C)C1(C)CC1)=C(C)C
InChIInChI=1S/C20H33N3O/c1-8-15(17(21-7)23-20(6)11-12-20)16(13(2)3)18(24)22-14(4)19(5)9-10-19/h14,23H,7-12H2,1-6H3,(H,22,24)/b17-15-
InChIKeyPDMOAVWTIRROBI-ICFOKQHNSA-N
XLogP4.09
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 54.09
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)-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-N-[1-(1-methylcyclopropyl)ethyl]-2-propan-2-ylidenepentanamide?
The IUPAC name of (3E)-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-N-[1-(1-methylcyclopropyl)ethyl]-2-propan-2-ylidenepentanamide (CID 138665801) is (3E)-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-N-[1-(1-methylcyclopropyl)ethyl]-2-propan-2-ylidenepentanamide.
What is the SMILES notation for (3E)-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-N-[1-(1-methylcyclopropyl)ethyl]-2-propan-2-ylidenepentanamide?
The canonical SMILES for (3E)-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-N-[1-(1-methylcyclopropyl)ethyl]-2-propan-2-ylidenepentanamide is C=N/C(NC1(C)CC1)=C(\CC)C(C(=O)NC(C)C1(C)CC1)=C(C)C.
What is the InChIKey of (3E)-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-N-[1-(1-methylcyclopropyl)ethyl]-2-propan-2-ylidenepentanamide?
The InChIKey is PDMOAVWTIRROBI-ICFOKQHNSA-N. The full InChI is InChI=1S/C20H33N3O/c1-8-15(17(21-7)23-20(6)11-12-20)16(13(2)3)18(24)22-14(4)19(5)9-10-19/h14,23H,7-12H2,1-6H3,(H,22,24)/b17-15-.
What are the key properties of (3E)-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-N-[1-(1-methylcyclopropyl)ethyl]-2-propan-2-ylidenepentanamide?
(3E)-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-N-[1-(1-methylcyclopropyl)ethyl]-2-propan-2-ylidenepentanamide has a molecular weight of 331.50 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-N-[1-(1-methylcyclopropyl)ethyl]-2-propan-2-ylidenepentanamide is sourced from PubChem (CID 138665801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).