N-[(Z)-1-(furan-2-yl)-3-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide

C29H33N3O3 — CID 133184589

About N-[(Z)-1-(furan-2-yl)-3-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide

N-[(Z)-1-(furan-2-yl)-3-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide (PubChem CID 133184589) has the molecular formula C29H33N3O3 and a molecular weight of 471.60 g/mol. Its IUPAC name is N-[(Z)-1-(furan-2-yl)-3-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(furan-2-yl)-3-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
• PubChem CID: 133184589
• Molecular Formula: C29H33N3O3
• Molecular Weight: 471.60 g/mol
• Exact Mass: 471.25
• IUPAC Name: N-[(Z)-1-(furan-2-yl)-3-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NC(C)c2ccc(N3CCC(C)CC3)cc2)cc1
• InChI: InChI=1S/C29H33N3O3/c1-20-6-8-24(9-7-20)28(33)31-27(19-26-5-4-18-35-26)29(34)30-22(3)23-10-12-25(13-11-23)32-16-14-21(2)15-17-32/h4-13,18-19,21-22H,14-17H2,1-3H3,(H,30,34)(H,31,33)/b27-19-
• InChIKey: ZXWFSERCKDOEIS-DIBXZPPDSA-N
• XLogP: 5.47
• TPSA: 74.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.60
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(furan-2-yl)-3-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide?

The IUPAC name of N-[(Z)-1-(furan-2-yl)-3-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide (CID 133184589) is N-[(Z)-1-(furan-2-yl)-3-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide.

What is the SMILES notation for N-[(Z)-1-(furan-2-yl)-3-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide?

The canonical SMILES for N-[(Z)-1-(furan-2-yl)-3-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NC(C)c2ccc(N3CCC(C)CC3)cc2)cc1.

What is the InChIKey of N-[(Z)-1-(furan-2-yl)-3-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide?

The InChIKey is ZXWFSERCKDOEIS-DIBXZPPDSA-N. The full InChI is InChI=1S/C29H33N3O3/c1-20-6-8-24(9-7-20)28(33)31-27(19-26-5-4-18-35-26)29(34)30-22(3)23-10-12-25(13-11-23)32-16-14-21(2)15-17-32/h4-13,18-19,21-22H,14-17H2,1-3H3,(H,30,34)(H,31,33)/b27-19-.

What are the key properties of N-[(Z)-1-(furan-2-yl)-3-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide?

N-[(Z)-1-(furan-2-yl)-3-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide has a molecular weight of 471.60 g/mol, XLogP of 5.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(furan-2-yl)-3-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide is sourced from PubChem (CID 133184589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).