3-amino-4-[[(E)-4-(2-amino-4-carbamoylanilino)but-2-enyl]amino]-5-(3-hydroxypropoxy)benzamide

C21H28N6O4 — CID 155786934

About 3-amino-4-[[(E)-4-(2-amino-4-carbamoylanilino)but-2-enyl]amino]-5-(3-hydroxypropoxy)benzamide

3-amino-4-[[(E)-4-(2-amino-4-carbamoylanilino)but-2-enyl]amino]-5-(3-hydroxypropoxy)benzamide (PubChem CID 155786934) has the molecular formula C21H28N6O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is 3-amino-4-[[(E)-4-(2-amino-4-carbamoylanilino)but-2-enyl]amino]-5-(3-hydroxypropoxy)benzamide.

Molecular Properties

• Compound Name: 3-amino-4-[[(E)-4-(2-amino-4-carbamoylanilino)but-2-enyl]amino]-5-(3-hydroxypropoxy)benzamide
• PubChem CID: 155786934
• Molecular Formula: C21H28N6O4
• Molecular Weight: 428.49 g/mol
• Exact Mass: 428.22
• IUPAC Name: 3-amino-4-[[(E)-4-(2-amino-4-carbamoylanilino)but-2-enyl]amino]-5-(3-hydroxypropoxy)benzamide
• SMILES: NC(=O)c1ccc(NC/C=C/CNc2c(N)cc(C(N)=O)cc2OCCCO)c(N)c1
• InChI: InChI=1S/C21H28N6O4/c22-15-10-13(20(24)29)4-5-17(15)26-6-1-2-7-27-19-16(23)11-14(21(25)30)12-18(19)31-9-3-8-28/h1-2,4-5,10-12,26-28H,3,6-9,22-23H2,(H2,24,29)(H2,25,30)/b2-1+
• InChIKey: NJLIFELKPKFNOM-OWOJBTEDSA-N
• XLogP: 0.89
• TPSA: 191.74 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.49
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[(E)-4-(2-amino-4-carbamoylanilino)but-2-enyl]amino]-5-(3-hydroxypropoxy)benzamide?

The IUPAC name of 3-amino-4-[[(E)-4-(2-amino-4-carbamoylanilino)but-2-enyl]amino]-5-(3-hydroxypropoxy)benzamide (CID 155786934) is 3-amino-4-[[(E)-4-(2-amino-4-carbamoylanilino)but-2-enyl]amino]-5-(3-hydroxypropoxy)benzamide.

What is the SMILES notation for 3-amino-4-[[(E)-4-(2-amino-4-carbamoylanilino)but-2-enyl]amino]-5-(3-hydroxypropoxy)benzamide?

The canonical SMILES for 3-amino-4-[[(E)-4-(2-amino-4-carbamoylanilino)but-2-enyl]amino]-5-(3-hydroxypropoxy)benzamide is NC(=O)c1ccc(NC/C=C/CNc2c(N)cc(C(N)=O)cc2OCCCO)c(N)c1.

What is the InChIKey of 3-amino-4-[[(E)-4-(2-amino-4-carbamoylanilino)but-2-enyl]amino]-5-(3-hydroxypropoxy)benzamide?

The InChIKey is NJLIFELKPKFNOM-OWOJBTEDSA-N. The full InChI is InChI=1S/C21H28N6O4/c22-15-10-13(20(24)29)4-5-17(15)26-6-1-2-7-27-19-16(23)11-14(21(25)30)12-18(19)31-9-3-8-28/h1-2,4-5,10-12,26-28H,3,6-9,22-23H2,(H2,24,29)(H2,25,30)/b2-1+.

What are the key properties of 3-amino-4-[[(E)-4-(2-amino-4-carbamoylanilino)but-2-enyl]amino]-5-(3-hydroxypropoxy)benzamide?

3-amino-4-[[(E)-4-(2-amino-4-carbamoylanilino)but-2-enyl]amino]-5-(3-hydroxypropoxy)benzamide has a molecular weight of 428.49 g/mol, XLogP of 0.89, 12 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4-[[(E)-4-(2-amino-4-carbamoylanilino)but-2-enyl]amino]-5-(3-hydroxypropoxy)benzamide is sourced from PubChem (CID 155786934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).