(1E)-4-N-(3-ethylcyclobutyl)-2-methyl-1-N-(1-methylcyclopropyl)-1-(methylideneamino)-3-propan-2-ylidenepenta-1,4-diene-1,4-diamine

C20H33N3 — CID 138666791

About (1E)-4-N-(3-ethylcyclobutyl)-2-methyl-1-N-(1-methylcyclopropyl)-1-(methylideneamino)-3-propan-2-ylidenepenta-1,4-diene-1,4-diamine

(1E)-4-N-(3-ethylcyclobutyl)-2-methyl-1-N-(1-methylcyclopropyl)-1-(methylideneamino)-3-propan-2-ylidenepenta-1,4-diene-1,4-diamine (PubChem CID 138666791) has the molecular formula C20H33N3 and a molecular weight of 315.51 g/mol. Its IUPAC name is (1E)-4-N-(3-ethylcyclobutyl)-2-methyl-1-N-(1-methylcyclopropyl)-1-(methylideneamino)-3-propan-2-ylidenepenta-1,4-diene-1,4-diamine.

Molecular Properties

• Compound Name: (1E)-4-N-(3-ethylcyclobutyl)-2-methyl-1-N-(1-methylcyclopropyl)-1-(methylideneamino)-3-propan-2-ylidenepenta-1,4-diene-1,4-diamine
• PubChem CID: 138666791
• Molecular Formula: C20H33N3
• Molecular Weight: 315.51 g/mol
• Exact Mass: 315.27
• IUPAC Name: (1E)-4-N-(3-ethylcyclobutyl)-2-methyl-1-N-(1-methylcyclopropyl)-1-(methylideneamino)-3-propan-2-ylidenepenta-1,4-diene-1,4-diamine
• SMILES: C=N/C(NC1(C)CC1)=C(\C)C(C(=C)NC1CC(CC)C1)=C(C)C
• InChI: InChI=1S/C20H33N3/c1-8-16-11-17(12-16)22-15(5)18(13(2)3)14(4)19(21-7)23-20(6)9-10-20/h16-17,22-23H,5,7-12H2,1-4,6H3/b19-14-
• InChIKey: IALPAHFJGROCOQ-RGEXLXHISA-N
• XLogP: 4.69
• TPSA: 36.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	315.51
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1E)-4-N-(3-ethylcyclobutyl)-2-methyl-1-N-(1-methylcyclopropyl)-1-(methylideneamino)-3-propan-2-ylidenepenta-1,4-diene-1,4-diamine?

The IUPAC name of (1E)-4-N-(3-ethylcyclobutyl)-2-methyl-1-N-(1-methylcyclopropyl)-1-(methylideneamino)-3-propan-2-ylidenepenta-1,4-diene-1,4-diamine (CID 138666791) is (1E)-4-N-(3-ethylcyclobutyl)-2-methyl-1-N-(1-methylcyclopropyl)-1-(methylideneamino)-3-propan-2-ylidenepenta-1,4-diene-1,4-diamine.

What is the SMILES notation for (1E)-4-N-(3-ethylcyclobutyl)-2-methyl-1-N-(1-methylcyclopropyl)-1-(methylideneamino)-3-propan-2-ylidenepenta-1,4-diene-1,4-diamine?

The canonical SMILES for (1E)-4-N-(3-ethylcyclobutyl)-2-methyl-1-N-(1-methylcyclopropyl)-1-(methylideneamino)-3-propan-2-ylidenepenta-1,4-diene-1,4-diamine is C=N/C(NC1(C)CC1)=C(\C)C(C(=C)NC1CC(CC)C1)=C(C)C.

What is the InChIKey of (1E)-4-N-(3-ethylcyclobutyl)-2-methyl-1-N-(1-methylcyclopropyl)-1-(methylideneamino)-3-propan-2-ylidenepenta-1,4-diene-1,4-diamine?

The InChIKey is IALPAHFJGROCOQ-RGEXLXHISA-N. The full InChI is InChI=1S/C20H33N3/c1-8-16-11-17(12-16)22-15(5)18(13(2)3)14(4)19(21-7)23-20(6)9-10-20/h16-17,22-23H,5,7-12H2,1-4,6H3/b19-14-.

What are the key properties of (1E)-4-N-(3-ethylcyclobutyl)-2-methyl-1-N-(1-methylcyclopropyl)-1-(methylideneamino)-3-propan-2-ylidenepenta-1,4-diene-1,4-diamine?

(1E)-4-N-(3-ethylcyclobutyl)-2-methyl-1-N-(1-methylcyclopropyl)-1-(methylideneamino)-3-propan-2-ylidenepenta-1,4-diene-1,4-diamine has a molecular weight of 315.51 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1E)-4-N-(3-ethylcyclobutyl)-2-methyl-1-N-(1-methylcyclopropyl)-1-(methylideneamino)-3-propan-2-ylidenepenta-1,4-diene-1,4-diamine is sourced from PubChem (CID 138666791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).