ethane;5-methyl-N-[3-[(1S)-1-[1-[(E)-3-methyl-1-(N-methylanilino)but-1-en-2-yl]iminopropan-2-ylamino]ethyl]phenyl]pyridine-3-carboxamide;molecular hydrogen

C32H47N5O — CID 155750410

About ethane;5-methyl-N-[3-[(1S)-1-[1-[(E)-3-methyl-1-(N-methylanilino)but-1-en-2-yl]iminopropan-2-ylamino]ethyl]phenyl]pyridine-3-carboxamide;molecular hydrogen

ethane;5-methyl-N-[3-[(1S)-1-[1-[(E)-3-methyl-1-(N-methylanilino)but-1-en-2-yl]iminopropan-2-ylamino]ethyl]phenyl]pyridine-3-carboxamide;molecular hydrogen (PubChem CID 155750410) has the molecular formula C32H47N5O and a molecular weight of 517.76 g/mol. Its IUPAC name is ethane;5-methyl-N-[3-[(1S)-1-[1-[(E)-3-methyl-1-(N-methylanilino)but-1-en-2-yl]iminopropan-2-ylamino]ethyl]phenyl]pyridine-3-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: ethane;5-methyl-N-[3-[(1S)-1-[1-[(E)-3-methyl-1-(N-methylanilino)but-1-en-2-yl]iminopropan-2-ylamino]ethyl]phenyl]pyridine-3-carboxamide;molecular hydrogen
• PubChem CID: 155750410
• Molecular Formula: C32H47N5O
• Molecular Weight: 517.76 g/mol
• Exact Mass: 517.38
• IUPAC Name: ethane;5-methyl-N-[3-[(1S)-1-[1-[(E)-3-methyl-1-(N-methylanilino)but-1-en-2-yl]iminopropan-2-ylamino]ethyl]phenyl]pyridine-3-carboxamide;molecular hydrogen
• SMILES: CC.Cc1cncc(C(=O)Nc2cccc([C@H](C)NC(C)/C=N/C(=C/N(C)c3ccccc3)C(C)C)c2)c1.[H][H].[H][H]
• InChI: InChI=1S/C30H37N5O.C2H6.2H2/c1-21(2)29(20-35(6)28-13-8-7-9-14-28)32-18-23(4)33-24(5)25-11-10-12-27(16-25)34-30(36)26-15-22(3)17-31-19-26;1-2;;/h7-21,23-24,33H,1-6H3,(H,34,36);1-2H3;2*1H/b29-20+,32-18+;;;/t23?,24-;;;/m0.../s1
• InChIKey: DEXLIWICOBTERL-WDNNDLMVSA-N
• XLogP: 7.90
• TPSA: 69.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.76
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;5-methyl-N-[3-[(1S)-1-[1-[(E)-3-methyl-1-(N-methylanilino)but-1-en-2-yl]iminopropan-2-ylamino]ethyl]phenyl]pyridine-3-carboxamide;molecular hydrogen?

The IUPAC name of ethane;5-methyl-N-[3-[(1S)-1-[1-[(E)-3-methyl-1-(N-methylanilino)but-1-en-2-yl]iminopropan-2-ylamino]ethyl]phenyl]pyridine-3-carboxamide;molecular hydrogen (CID 155750410) is ethane;5-methyl-N-[3-[(1S)-1-[1-[(E)-3-methyl-1-(N-methylanilino)but-1-en-2-yl]iminopropan-2-ylamino]ethyl]phenyl]pyridine-3-carboxamide;molecular hydrogen.

What is the SMILES notation for ethane;5-methyl-N-[3-[(1S)-1-[1-[(E)-3-methyl-1-(N-methylanilino)but-1-en-2-yl]iminopropan-2-ylamino]ethyl]phenyl]pyridine-3-carboxamide;molecular hydrogen?

The canonical SMILES for ethane;5-methyl-N-[3-[(1S)-1-[1-[(E)-3-methyl-1-(N-methylanilino)but-1-en-2-yl]iminopropan-2-ylamino]ethyl]phenyl]pyridine-3-carboxamide;molecular hydrogen is CC.Cc1cncc(C(=O)Nc2cccc([C@H](C)NC(C)/C=N/C(=C/N(C)c3ccccc3)C(C)C)c2)c1.[H][H].[H][H].

What is the InChIKey of ethane;5-methyl-N-[3-[(1S)-1-[1-[(E)-3-methyl-1-(N-methylanilino)but-1-en-2-yl]iminopropan-2-ylamino]ethyl]phenyl]pyridine-3-carboxamide;molecular hydrogen?

The InChIKey is DEXLIWICOBTERL-WDNNDLMVSA-N. The full InChI is InChI=1S/C30H37N5O.C2H6.2H2/c1-21(2)29(20-35(6)28-13-8-7-9-14-28)32-18-23(4)33-24(5)25-11-10-12-27(16-25)34-30(36)26-15-22(3)17-31-19-26;1-2;;/h7-21,23-24,33H,1-6H3,(H,34,36);1-2H3;2*1H/b29-20+,32-18+;;;/t23?,24-;;;/m0.../s1.

What are the key properties of ethane;5-methyl-N-[3-[(1S)-1-[1-[(E)-3-methyl-1-(N-methylanilino)but-1-en-2-yl]iminopropan-2-ylamino]ethyl]phenyl]pyridine-3-carboxamide;molecular hydrogen?

ethane;5-methyl-N-[3-[(1S)-1-[1-[(E)-3-methyl-1-(N-methylanilino)but-1-en-2-yl]iminopropan-2-ylamino]ethyl]phenyl]pyridine-3-carboxamide;molecular hydrogen has a molecular weight of 517.76 g/mol, XLogP of 7.90, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;5-methyl-N-[3-[(1S)-1-[1-[(E)-3-methyl-1-(N-methylanilino)but-1-en-2-yl]iminopropan-2-ylamino]ethyl]phenyl]pyridine-3-carboxamide;molecular hydrogen is sourced from PubChem (CID 155750410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).