N,N-dipropylacetamide;N-[3-[[(1E,7E)-2-(2-methoxy-4-methylanilino)-5-methyl-7-(trifluoromethyl)-3,4-dihydroazocin-8-yl]amino]phenyl]prop-2-enamide

C34H44F3N5O3 — CID 166530702

About N,N-dipropylacetamide;N-[3-[[(1E,7E)-2-(2-methoxy-4-methylanilino)-5-methyl-7-(trifluoromethyl)-3,4-dihydroazocin-8-yl]amino]phenyl]prop-2-enamide

N,N-dipropylacetamide;N-[3-[[(1E,7E)-2-(2-methoxy-4-methylanilino)-5-methyl-7-(trifluoromethyl)-3,4-dihydroazocin-8-yl]amino]phenyl]prop-2-enamide (PubChem CID 166530702) has the molecular formula C34H44F3N5O3 and a molecular weight of 627.75 g/mol. Its IUPAC name is N,N-dipropylacetamide;N-[3-[[(1E,7E)-2-(2-methoxy-4-methylanilino)-5-methyl-7-(trifluoromethyl)-3,4-dihydroazocin-8-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N,N-dipropylacetamide;N-[3-[[(1E,7E)-2-(2-methoxy-4-methylanilino)-5-methyl-7-(trifluoromethyl)-3,4-dihydroazocin-8-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 166530702
• Molecular Formula: C34H44F3N5O3
• Molecular Weight: 627.75 g/mol
• Exact Mass: 627.34
• IUPAC Name: N,N-dipropylacetamide;N-[3-[[(1E,7E)-2-(2-methoxy-4-methylanilino)-5-methyl-7-(trifluoromethyl)-3,4-dihydroazocin-8-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(NC2=C(\C(F)(F)F)C=C(C)CC/C(Nc3ccc(C)cc3OC)=N\2)c1.CCCN(CCC)C(C)=O
• InChI: InChI=1S/C26H27F3N4O2.C8H17NO/c1-5-24(34)30-18-7-6-8-19(15-18)31-25-20(26(27,28)29)13-16(2)10-12-23(33-25)32-21-11-9-17(3)14-22(21)35-4;1-4-6-9(7-5-2)8(3)10/h5-9,11,13-15,31H,1,10,12H2,2-4H3,(H,30,34)(H,32,33);4-7H2,1-3H3/b16-13?,25-20+
• InChIKey: KJGHAXCEDKRGIB-AYEXJIDOSA-N
• XLogP: 8.22
• TPSA: 95.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.75
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-dipropylacetamide;N-[3-[[(1E,7E)-2-(2-methoxy-4-methylanilino)-5-methyl-7-(trifluoromethyl)-3,4-dihydroazocin-8-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N,N-dipropylacetamide;N-[3-[[(1E,7E)-2-(2-methoxy-4-methylanilino)-5-methyl-7-(trifluoromethyl)-3,4-dihydroazocin-8-yl]amino]phenyl]prop-2-enamide (CID 166530702) is N,N-dipropylacetamide;N-[3-[[(1E,7E)-2-(2-methoxy-4-methylanilino)-5-methyl-7-(trifluoromethyl)-3,4-dihydroazocin-8-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N,N-dipropylacetamide;N-[3-[[(1E,7E)-2-(2-methoxy-4-methylanilino)-5-methyl-7-(trifluoromethyl)-3,4-dihydroazocin-8-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N,N-dipropylacetamide;N-[3-[[(1E,7E)-2-(2-methoxy-4-methylanilino)-5-methyl-7-(trifluoromethyl)-3,4-dihydroazocin-8-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(NC2=C(\C(F)(F)F)C=C(C)CC/C(Nc3ccc(C)cc3OC)=N\2)c1.CCCN(CCC)C(C)=O.

What is the InChIKey of N,N-dipropylacetamide;N-[3-[[(1E,7E)-2-(2-methoxy-4-methylanilino)-5-methyl-7-(trifluoromethyl)-3,4-dihydroazocin-8-yl]amino]phenyl]prop-2-enamide?

The InChIKey is KJGHAXCEDKRGIB-AYEXJIDOSA-N. The full InChI is InChI=1S/C26H27F3N4O2.C8H17NO/c1-5-24(34)30-18-7-6-8-19(15-18)31-25-20(26(27,28)29)13-16(2)10-12-23(33-25)32-21-11-9-17(3)14-22(21)35-4;1-4-6-9(7-5-2)8(3)10/h5-9,11,13-15,31H,1,10,12H2,2-4H3,(H,30,34)(H,32,33);4-7H2,1-3H3/b16-13?,25-20+;.

What are the key properties of N,N-dipropylacetamide;N-[3-[[(1E,7E)-2-(2-methoxy-4-methylanilino)-5-methyl-7-(trifluoromethyl)-3,4-dihydroazocin-8-yl]amino]phenyl]prop-2-enamide?

N,N-dipropylacetamide;N-[3-[[(1E,7E)-2-(2-methoxy-4-methylanilino)-5-methyl-7-(trifluoromethyl)-3,4-dihydroazocin-8-yl]amino]phenyl]prop-2-enamide has a molecular weight of 627.75 g/mol, XLogP of 8.22, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dipropylacetamide;N-[3-[[(1E,7E)-2-(2-methoxy-4-methylanilino)-5-methyl-7-(trifluoromethyl)-3,4-dihydroazocin-8-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 166530702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).