4-ethyl-N-[4-(prop-1-en-2-ylamino)phenyl]quinoline-2-carboxamide;molecular hydrogen;(E)-N,4,5,5-tetramethylhex-3-en-2-imine

C31H46N4O — CID 143052134

About 4-ethyl-N-[4-(prop-1-en-2-ylamino)phenyl]quinoline-2-carboxamide;molecular hydrogen;(E)-N,4,5,5-tetramethylhex-3-en-2-imine

4-ethyl-N-[4-(prop-1-en-2-ylamino)phenyl]quinoline-2-carboxamide;molecular hydrogen;(E)-N,4,5,5-tetramethylhex-3-en-2-imine (PubChem CID 143052134) has the molecular formula C31H46N4O and a molecular weight of 490.74 g/mol. Its IUPAC name is 4-ethyl-N-[4-(prop-1-en-2-ylamino)phenyl]quinoline-2-carboxamide;molecular hydrogen;(E)-N,4,5,5-tetramethylhex-3-en-2-imine.

Molecular Properties

• Compound Name: 4-ethyl-N-[4-(prop-1-en-2-ylamino)phenyl]quinoline-2-carboxamide;molecular hydrogen;(E)-N,4,5,5-tetramethylhex-3-en-2-imine
• PubChem CID: 143052134
• Molecular Formula: C31H46N4O
• Molecular Weight: 490.74 g/mol
• Exact Mass: 490.37
• IUPAC Name: 4-ethyl-N-[4-(prop-1-en-2-ylamino)phenyl]quinoline-2-carboxamide;molecular hydrogen;(E)-N,4,5,5-tetramethylhex-3-en-2-imine
• SMILES: C/N=C(C)/C=C(\C)C(C)(C)C.C=C(C)Nc1ccc(NC(=O)c2cc(CC)c3ccccc3n2)cc1.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C21H21N3O.C10H19N.3H2/c1-4-15-13-20(24-19-8-6-5-7-18(15)19)21(25)23-17-11-9-16(10-12-17)22-14(2)3;1-8(10(3,4)5)7-9(2)11-6;;;/h5-13,22H,2,4H2,1,3H3,(H,23,25);7H,1-6H3;3*1H/b;8-7+,11-9+
• InChIKey: QSDFRJNOJSKLID-AHOXXRPQSA-N
• XLogP: 8.80
• TPSA: 66.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.74
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[4-(prop-1-en-2-ylamino)phenyl]quinoline-2-carboxamide;molecular hydrogen;(E)-N,4,5,5-tetramethylhex-3-en-2-imine?

The IUPAC name of 4-ethyl-N-[4-(prop-1-en-2-ylamino)phenyl]quinoline-2-carboxamide;molecular hydrogen;(E)-N,4,5,5-tetramethylhex-3-en-2-imine (CID 143052134) is 4-ethyl-N-[4-(prop-1-en-2-ylamino)phenyl]quinoline-2-carboxamide;molecular hydrogen;(E)-N,4,5,5-tetramethylhex-3-en-2-imine.

What is the SMILES notation for 4-ethyl-N-[4-(prop-1-en-2-ylamino)phenyl]quinoline-2-carboxamide;molecular hydrogen;(E)-N,4,5,5-tetramethylhex-3-en-2-imine?

The canonical SMILES for 4-ethyl-N-[4-(prop-1-en-2-ylamino)phenyl]quinoline-2-carboxamide;molecular hydrogen;(E)-N,4,5,5-tetramethylhex-3-en-2-imine is C/N=C(C)/C=C(\C)C(C)(C)C.C=C(C)Nc1ccc(NC(=O)c2cc(CC)c3ccccc3n2)cc1.[H][H].[H][H].[H][H].

What is the InChIKey of 4-ethyl-N-[4-(prop-1-en-2-ylamino)phenyl]quinoline-2-carboxamide;molecular hydrogen;(E)-N,4,5,5-tetramethylhex-3-en-2-imine?

The InChIKey is QSDFRJNOJSKLID-AHOXXRPQSA-N. The full InChI is InChI=1S/C21H21N3O.C10H19N.3H2/c1-4-15-13-20(24-19-8-6-5-7-18(15)19)21(25)23-17-11-9-16(10-12-17)22-14(2)3;1-8(10(3,4)5)7-9(2)11-6;;;/h5-13,22H,2,4H2,1,3H3,(H,23,25);7H,1-6H3;3*1H/b;8-7+,11-9+;;;.

What are the key properties of 4-ethyl-N-[4-(prop-1-en-2-ylamino)phenyl]quinoline-2-carboxamide;molecular hydrogen;(E)-N,4,5,5-tetramethylhex-3-en-2-imine?

4-ethyl-N-[4-(prop-1-en-2-ylamino)phenyl]quinoline-2-carboxamide;molecular hydrogen;(E)-N,4,5,5-tetramethylhex-3-en-2-imine has a molecular weight of 490.74 g/mol, XLogP of 8.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethyl-N-[4-(prop-1-en-2-ylamino)phenyl]quinoline-2-carboxamide;molecular hydrogen;(E)-N,4,5,5-tetramethylhex-3-en-2-imine is sourced from PubChem (CID 143052134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).