4-[3-[(E)-3-(3-butylanilino)-2-methyl-3-oxoprop-1-enyl]phenoxy]-N-methylpyridine-2-carboxamide

C27H29N3O3 — CID 143262898

About 4-[3-[(E)-3-(3-butylanilino)-2-methyl-3-oxoprop-1-enyl]phenoxy]-N-methylpyridine-2-carboxamide

4-[3-[(E)-3-(3-butylanilino)-2-methyl-3-oxoprop-1-enyl]phenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 143262898) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is 4-[3-[(E)-3-(3-butylanilino)-2-methyl-3-oxoprop-1-enyl]phenoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[3-[(E)-3-(3-butylanilino)-2-methyl-3-oxoprop-1-enyl]phenoxy]-N-methylpyridine-2-carboxamide
• PubChem CID: 143262898
• Molecular Formula: C27H29N3O3
• Molecular Weight: 443.55 g/mol
• Exact Mass: 443.22
• IUPAC Name: 4-[3-[(E)-3-(3-butylanilino)-2-methyl-3-oxoprop-1-enyl]phenoxy]-N-methylpyridine-2-carboxamide
• SMILES: CCCCc1cccc(NC(=O)/C(C)=C/c2cccc(Oc3ccnc(C(=O)NC)c3)c2)c1
• InChI: InChI=1S/C27H29N3O3/c1-4-5-8-20-9-6-11-22(16-20)30-26(31)19(2)15-21-10-7-12-23(17-21)33-24-13-14-29-25(18-24)27(32)28-3/h6-7,9-18H,4-5,8H2,1-3H3,(H,28,32)(H,30,31)/b19-15+
• InChIKey: UBVQTTJTSNYGTA-XDJHFCHBSA-N
• XLogP: 5.62
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.55
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(E)-3-(3-butylanilino)-2-methyl-3-oxoprop-1-enyl]phenoxy]-N-methylpyridine-2-carboxamide?

The IUPAC name of 4-[3-[(E)-3-(3-butylanilino)-2-methyl-3-oxoprop-1-enyl]phenoxy]-N-methylpyridine-2-carboxamide (CID 143262898) is 4-[3-[(E)-3-(3-butylanilino)-2-methyl-3-oxoprop-1-enyl]phenoxy]-N-methylpyridine-2-carboxamide.

What is the SMILES notation for 4-[3-[(E)-3-(3-butylanilino)-2-methyl-3-oxoprop-1-enyl]phenoxy]-N-methylpyridine-2-carboxamide?

The canonical SMILES for 4-[3-[(E)-3-(3-butylanilino)-2-methyl-3-oxoprop-1-enyl]phenoxy]-N-methylpyridine-2-carboxamide is CCCCc1cccc(NC(=O)/C(C)=C/c2cccc(Oc3ccnc(C(=O)NC)c3)c2)c1.

What is the InChIKey of 4-[3-[(E)-3-(3-butylanilino)-2-methyl-3-oxoprop-1-enyl]phenoxy]-N-methylpyridine-2-carboxamide?

The InChIKey is UBVQTTJTSNYGTA-XDJHFCHBSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-4-5-8-20-9-6-11-22(16-20)30-26(31)19(2)15-21-10-7-12-23(17-21)33-24-13-14-29-25(18-24)27(32)28-3/h6-7,9-18H,4-5,8H2,1-3H3,(H,28,32)(H,30,31)/b19-15+.

What are the key properties of 4-[3-[(E)-3-(3-butylanilino)-2-methyl-3-oxoprop-1-enyl]phenoxy]-N-methylpyridine-2-carboxamide?

4-[3-[(E)-3-(3-butylanilino)-2-methyl-3-oxoprop-1-enyl]phenoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 443.55 g/mol, XLogP of 5.62, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(E)-3-(3-butylanilino)-2-methyl-3-oxoprop-1-enyl]phenoxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 143262898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).