3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-3-(3-phenylprop-1-en-2-ylamino)prop-2-enimidoyl chloride

C23H24ClN5O — CID 173286043

About 3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-3-(3-phenylprop-1-en-2-ylamino)prop-2-enimidoyl chloride

3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-3-(3-phenylprop-1-en-2-ylamino)prop-2-enimidoyl chloride (PubChem CID 173286043) has the molecular formula C23H24ClN5O and a molecular weight of 421.93 g/mol. Its IUPAC name is 3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-3-(3-phenylprop-1-en-2-ylamino)prop-2-enimidoyl chloride.

Molecular Properties

• Compound Name: 3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-3-(3-phenylprop-1-en-2-ylamino)prop-2-enimidoyl chloride
• PubChem CID: 173286043
• Molecular Formula: C23H24ClN5O
• Molecular Weight: 421.93 g/mol
• Exact Mass: 421.17
• IUPAC Name: 3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-3-(3-phenylprop-1-en-2-ylamino)prop-2-enimidoyl chloride
• SMILES: [H]/N=C(\Cl)C=C(NC(=C)Cc1ccccc1)Nc1ccc(-n2cnc(C)c2)c(OC)c1
• InChI: InChI=1S/C23H24ClN5O/c1-16(11-18-7-5-4-6-8-18)27-23(13-22(24)25)28-19-9-10-20(21(12-19)30-3)29-14-17(2)26-15-29/h4-10,12-15,25,27-28H,1,11H2,2-3H3/b23-13?,25-22-
• InChIKey: SOJXUVALWPZTRL-DZHPILQMSA-N
• XLogP: 5.00
• TPSA: 74.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.93
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-3-(3-phenylprop-1-en-2-ylamino)prop-2-enimidoyl chloride?

The IUPAC name of 3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-3-(3-phenylprop-1-en-2-ylamino)prop-2-enimidoyl chloride (CID 173286043) is 3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-3-(3-phenylprop-1-en-2-ylamino)prop-2-enimidoyl chloride.

What is the SMILES notation for 3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-3-(3-phenylprop-1-en-2-ylamino)prop-2-enimidoyl chloride?

The canonical SMILES for 3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-3-(3-phenylprop-1-en-2-ylamino)prop-2-enimidoyl chloride is [H]/N=C(\Cl)C=C(NC(=C)Cc1ccccc1)Nc1ccc(-n2cnc(C)c2)c(OC)c1.

What is the InChIKey of 3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-3-(3-phenylprop-1-en-2-ylamino)prop-2-enimidoyl chloride?

The InChIKey is SOJXUVALWPZTRL-DZHPILQMSA-N. The full InChI is InChI=1S/C23H24ClN5O/c1-16(11-18-7-5-4-6-8-18)27-23(13-22(24)25)28-19-9-10-20(21(12-19)30-3)29-14-17(2)26-15-29/h4-10,12-15,25,27-28H,1,11H2,2-3H3/b23-13?,25-22-.

What are the key properties of 3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-3-(3-phenylprop-1-en-2-ylamino)prop-2-enimidoyl chloride?

3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-3-(3-phenylprop-1-en-2-ylamino)prop-2-enimidoyl chloride has a molecular weight of 421.93 g/mol, XLogP of 5.00, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-3-(3-phenylprop-1-en-2-ylamino)prop-2-enimidoyl chloride is sourced from PubChem (CID 173286043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).