3-(N-cyclopropyl-C-methylcarbonimidoyl)-1-[(1E,3Z)-1-(dimethylamino)-4-methylhexa-1,3,5-trien-2-yl]-5-methylidene-2H-pyrrol-4-amine

C19H28N4 — CID 130256257

About 3-(N-cyclopropyl-C-methylcarbonimidoyl)-1-[(1E,3Z)-1-(dimethylamino)-4-methylhexa-1,3,5-trien-2-yl]-5-methylidene-2H-pyrrol-4-amine

3-(N-cyclopropyl-C-methylcarbonimidoyl)-1-[(1E,3Z)-1-(dimethylamino)-4-methylhexa-1,3,5-trien-2-yl]-5-methylidene-2H-pyrrol-4-amine (PubChem CID 130256257) has the molecular formula C19H28N4 and a molecular weight of 312.46 g/mol. Its IUPAC name is 3-(N-cyclopropyl-C-methylcarbonimidoyl)-1-[(1E,3Z)-1-(dimethylamino)-4-methylhexa-1,3,5-trien-2-yl]-5-methylidene-2H-pyrrol-4-amine.

Molecular Properties

• Compound Name: 3-(N-cyclopropyl-C-methylcarbonimidoyl)-1-[(1E,3Z)-1-(dimethylamino)-4-methylhexa-1,3,5-trien-2-yl]-5-methylidene-2H-pyrrol-4-amine
• PubChem CID: 130256257
• Molecular Formula: C19H28N4
• Molecular Weight: 312.46 g/mol
• Exact Mass: 312.23
• IUPAC Name: 3-(N-cyclopropyl-C-methylcarbonimidoyl)-1-[(1E,3Z)-1-(dimethylamino)-4-methylhexa-1,3,5-trien-2-yl]-5-methylidene-2H-pyrrol-4-amine
• SMILES: C=C/C(C)=C\C(=C/N(C)C)N1CC(/C(C)=N/C2CC2)=C(N)C1=C
• InChI: InChI=1S/C19H28N4/c1-7-13(2)10-17(11-22(5)6)23-12-18(19(20)15(23)4)14(3)21-16-8-9-16/h7,10-11,16H,1,4,8-9,12,20H2,2-3,5-6H3/b13-10-,17-11+,21-14+
• InChIKey: BLRZIKQDXPXJOC-JVHVCUQNSA-N
• XLogP: 3.19
• TPSA: 44.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	312.46
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 3-(N-cyclopropyl-C-methylcarbonimidoyl)-1-[(1E,3Z)-1-(dimethylamino)-4-methylhexa-1,3,5-trien-2-yl]-5-methylidene-2H-pyrrol-4-amine?

The IUPAC name of 3-(N-cyclopropyl-C-methylcarbonimidoyl)-1-[(1E,3Z)-1-(dimethylamino)-4-methylhexa-1,3,5-trien-2-yl]-5-methylidene-2H-pyrrol-4-amine (CID 130256257) is 3-(N-cyclopropyl-C-methylcarbonimidoyl)-1-[(1E,3Z)-1-(dimethylamino)-4-methylhexa-1,3,5-trien-2-yl]-5-methylidene-2H-pyrrol-4-amine.

What is the SMILES notation for 3-(N-cyclopropyl-C-methylcarbonimidoyl)-1-[(1E,3Z)-1-(dimethylamino)-4-methylhexa-1,3,5-trien-2-yl]-5-methylidene-2H-pyrrol-4-amine?

The canonical SMILES for 3-(N-cyclopropyl-C-methylcarbonimidoyl)-1-[(1E,3Z)-1-(dimethylamino)-4-methylhexa-1,3,5-trien-2-yl]-5-methylidene-2H-pyrrol-4-amine is C=C/C(C)=C\C(=C/N(C)C)N1CC(/C(C)=N/C2CC2)=C(N)C1=C.

What is the InChIKey of 3-(N-cyclopropyl-C-methylcarbonimidoyl)-1-[(1E,3Z)-1-(dimethylamino)-4-methylhexa-1,3,5-trien-2-yl]-5-methylidene-2H-pyrrol-4-amine?

The InChIKey is BLRZIKQDXPXJOC-JVHVCUQNSA-N. The full InChI is InChI=1S/C19H28N4/c1-7-13(2)10-17(11-22(5)6)23-12-18(19(20)15(23)4)14(3)21-16-8-9-16/h7,10-11,16H,1,4,8-9,12,20H2,2-3,5-6H3/b13-10-,17-11+,21-14+.

What are the key properties of 3-(N-cyclopropyl-C-methylcarbonimidoyl)-1-[(1E,3Z)-1-(dimethylamino)-4-methylhexa-1,3,5-trien-2-yl]-5-methylidene-2H-pyrrol-4-amine?

3-(N-cyclopropyl-C-methylcarbonimidoyl)-1-[(1E,3Z)-1-(dimethylamino)-4-methylhexa-1,3,5-trien-2-yl]-5-methylidene-2H-pyrrol-4-amine has a molecular weight of 312.46 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(N-cyclopropyl-C-methylcarbonimidoyl)-1-[(1E,3Z)-1-(dimethylamino)-4-methylhexa-1,3,5-trien-2-yl]-5-methylidene-2H-pyrrol-4-amine is sourced from PubChem (CID 130256257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).