N-[(Z)-2-(ethylcarbamoyl)-3-methylpent-2-en-4-ynyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide

C35H46N4O4 — CID 165394769

About N-[(Z)-2-(ethylcarbamoyl)-3-methylpent-2-en-4-ynyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide

N-[(Z)-2-(ethylcarbamoyl)-3-methylpent-2-en-4-ynyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide (PubChem CID 165394769) has the molecular formula C35H46N4O4 and a molecular weight of 586.78 g/mol. Its IUPAC name is N-[(Z)-2-(ethylcarbamoyl)-3-methylpent-2-en-4-ynyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-2-(ethylcarbamoyl)-3-methylpent-2-en-4-ynyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide
• PubChem CID: 165394769
• Molecular Formula: C35H46N4O4
• Molecular Weight: 586.78 g/mol
• Exact Mass: 586.35
• IUPAC Name: N-[(Z)-2-(ethylcarbamoyl)-3-methylpent-2-en-4-ynyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide
• SMILES: C#C/C(C)=C(/CNC(=O)c1cc(-c2ccc(CN3CCOCC3)cc2)cc(N(CC)C2CCOCC2)c1C)C(=O)NCC
• InChI: InChI=1S/C35H46N4O4/c1-6-25(4)32(35(41)36-7-2)23-37-34(40)31-21-29(22-33(26(31)5)39(8-3)30-13-17-42-18-14-30)28-11-9-27(10-12-28)24-38-15-19-43-20-16-38/h1,9-12,21-22,30H,7-8,13-20,23-24H2,2-5H3,(H,36,41)(H,37,40)/b32-25-
• InChIKey: BRZXIWPARVLTCA-MKCFTUBBSA-N
• XLogP: 4.32
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.78
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-2-(ethylcarbamoyl)-3-methylpent-2-en-4-ynyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide?

The IUPAC name of N-[(Z)-2-(ethylcarbamoyl)-3-methylpent-2-en-4-ynyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide (CID 165394769) is N-[(Z)-2-(ethylcarbamoyl)-3-methylpent-2-en-4-ynyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide.

What is the SMILES notation for N-[(Z)-2-(ethylcarbamoyl)-3-methylpent-2-en-4-ynyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide?

The canonical SMILES for N-[(Z)-2-(ethylcarbamoyl)-3-methylpent-2-en-4-ynyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide is C#C/C(C)=C(/CNC(=O)c1cc(-c2ccc(CN3CCOCC3)cc2)cc(N(CC)C2CCOCC2)c1C)C(=O)NCC.

What is the InChIKey of N-[(Z)-2-(ethylcarbamoyl)-3-methylpent-2-en-4-ynyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide?

The InChIKey is BRZXIWPARVLTCA-MKCFTUBBSA-N. The full InChI is InChI=1S/C35H46N4O4/c1-6-25(4)32(35(41)36-7-2)23-37-34(40)31-21-29(22-33(26(31)5)39(8-3)30-13-17-42-18-14-30)28-11-9-27(10-12-28)24-38-15-19-43-20-16-38/h1,9-12,21-22,30H,7-8,13-20,23-24H2,2-5H3,(H,36,41)(H,37,40)/b32-25-.

What are the key properties of N-[(Z)-2-(ethylcarbamoyl)-3-methylpent-2-en-4-ynyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide?

N-[(Z)-2-(ethylcarbamoyl)-3-methylpent-2-en-4-ynyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide has a molecular weight of 586.78 g/mol, XLogP of 4.32, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-2-(ethylcarbamoyl)-3-methylpent-2-en-4-ynyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide is sourced from PubChem (CID 165394769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).