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

C18H29N3O — CID 138666168

IUPAC(3E)-N-(cyclopropylmethyl)-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentanamide
SMILESC=N/C(NC1(C)CC1)=C(\CC)C(C(=O)NCC1CC1)=C(C)C
InChIInChI=1S/C18H29N3O/c1-6-14(16(19-5)21-18(4)9-10-18)15(12(2)3)17(22)20-11-13-7-8-13/h13,21H,5-11H2,1-4H3,(H,20,22)/b16-14-
InChIKeyWWMLEBOMCGMGFR-PEZBUJJGSA-N
MW303.45 g/mol
LogP3.31
Rot. Bonds8

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

(3E)-N-(cyclopropylmethyl)-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentanamide (PubChem CID 138666168) has the molecular formula C18H29N3O and a molecular weight of 303.45 g/mol. Its IUPAC name is (3E)-N-(cyclopropylmethyl)-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentanamide.

Molecular Properties

Compound Name(3E)-N-(cyclopropylmethyl)-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentanamide
PubChem CID138666168
Molecular FormulaC18H29N3O
Molecular Weight303.45 g/mol
Exact Mass303.23
IUPAC Name(3E)-N-(cyclopropylmethyl)-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentanamide
SMILESC=N/C(NC1(C)CC1)=C(\CC)C(C(=O)NCC1CC1)=C(C)C
InChIInChI=1S/C18H29N3O/c1-6-14(16(19-5)21-18(4)9-10-18)15(12(2)3)17(22)20-11-13-7-8-13/h13,21H,5-11H2,1-4H3,(H,20,22)/b16-14-
InChIKeyWWMLEBOMCGMGFR-PEZBUJJGSA-N
XLogP3.31
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 53.31
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-(cyclopropylmethyl)-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentanamide?
The IUPAC name of (3E)-N-(cyclopropylmethyl)-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentanamide (CID 138666168) is (3E)-N-(cyclopropylmethyl)-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentanamide.
What is the SMILES notation for (3E)-N-(cyclopropylmethyl)-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentanamide?
The canonical SMILES for (3E)-N-(cyclopropylmethyl)-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentanamide is C=N/C(NC1(C)CC1)=C(\CC)C(C(=O)NCC1CC1)=C(C)C.
What is the InChIKey of (3E)-N-(cyclopropylmethyl)-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentanamide?
The InChIKey is WWMLEBOMCGMGFR-PEZBUJJGSA-N. The full InChI is InChI=1S/C18H29N3O/c1-6-14(16(19-5)21-18(4)9-10-18)15(12(2)3)17(22)20-11-13-7-8-13/h13,21H,5-11H2,1-4H3,(H,20,22)/b16-14-.
What are the key properties of (3E)-N-(cyclopropylmethyl)-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentanamide?
(3E)-N-(cyclopropylmethyl)-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentanamide has a molecular weight of 303.45 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-N-(cyclopropylmethyl)-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentanamide is sourced from PubChem (CID 138666168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).