N-[2-(methylamino)ethyl]-3-[[1-[2-[2-[4-[2-(4-methylpent-2-ynoxy)ethylamino]-4-oxobutoxy]ethoxy]ethoxy]cyclopropyl]methoxy]benzamide

C30H47N3O7 — CID 154642941

About N-[2-(methylamino)ethyl]-3-[[1-[2-[2-[4-[2-(4-methylpent-2-ynoxy)ethylamino]-4-oxobutoxy]ethoxy]ethoxy]cyclopropyl]methoxy]benzamide

N-[2-(methylamino)ethyl]-3-[[1-[2-[2-[4-[2-(4-methylpent-2-ynoxy)ethylamino]-4-oxobutoxy]ethoxy]ethoxy]cyclopropyl]methoxy]benzamide (PubChem CID 154642941) has the molecular formula C30H47N3O7 and a molecular weight of 561.72 g/mol. Its IUPAC name is N-[2-(methylamino)ethyl]-3-[[1-[2-[2-[4-[2-(4-methylpent-2-ynoxy)ethylamino]-4-oxobutoxy]ethoxy]ethoxy]cyclopropyl]methoxy]benzamide.

Molecular Properties

• Compound Name: N-[2-(methylamino)ethyl]-3-[[1-[2-[2-[4-[2-(4-methylpent-2-ynoxy)ethylamino]-4-oxobutoxy]ethoxy]ethoxy]cyclopropyl]methoxy]benzamide
• PubChem CID: 154642941
• Molecular Formula: C30H47N3O7
• Molecular Weight: 561.72 g/mol
• Exact Mass: 561.34
• IUPAC Name: N-[2-(methylamino)ethyl]-3-[[1-[2-[2-[4-[2-(4-methylpent-2-ynoxy)ethylamino]-4-oxobutoxy]ethoxy]ethoxy]cyclopropyl]methoxy]benzamide
• SMILES: CNCCNC(=O)c1cccc(OCC2(OCCOCCOCCCC(=O)NCCOCC#CC(C)C)CC2)c1
• InChI: InChI=1S/C30H47N3O7/c1-25(2)7-5-16-36-18-15-32-28(34)10-6-17-37-19-20-38-21-22-40-30(11-12-30)24-39-27-9-4-8-26(23-27)29(35)33-14-13-31-3/h4,8-9,23,25,31H,6,10-22,24H2,1-3H3,(H,32,34)(H,33,35)
• InChIKey: VIWQGYDDLWZZQA-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 116.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.72
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(methylamino)ethyl]-3-[[1-[2-[2-[4-[2-(4-methylpent-2-ynoxy)ethylamino]-4-oxobutoxy]ethoxy]ethoxy]cyclopropyl]methoxy]benzamide?

The IUPAC name of N-[2-(methylamino)ethyl]-3-[[1-[2-[2-[4-[2-(4-methylpent-2-ynoxy)ethylamino]-4-oxobutoxy]ethoxy]ethoxy]cyclopropyl]methoxy]benzamide (CID 154642941) is N-[2-(methylamino)ethyl]-3-[[1-[2-[2-[4-[2-(4-methylpent-2-ynoxy)ethylamino]-4-oxobutoxy]ethoxy]ethoxy]cyclopropyl]methoxy]benzamide.

What is the SMILES notation for N-[2-(methylamino)ethyl]-3-[[1-[2-[2-[4-[2-(4-methylpent-2-ynoxy)ethylamino]-4-oxobutoxy]ethoxy]ethoxy]cyclopropyl]methoxy]benzamide?

The canonical SMILES for N-[2-(methylamino)ethyl]-3-[[1-[2-[2-[4-[2-(4-methylpent-2-ynoxy)ethylamino]-4-oxobutoxy]ethoxy]ethoxy]cyclopropyl]methoxy]benzamide is CNCCNC(=O)c1cccc(OCC2(OCCOCCOCCCC(=O)NCCOCC#CC(C)C)CC2)c1.

What is the InChIKey of N-[2-(methylamino)ethyl]-3-[[1-[2-[2-[4-[2-(4-methylpent-2-ynoxy)ethylamino]-4-oxobutoxy]ethoxy]ethoxy]cyclopropyl]methoxy]benzamide?

The InChIKey is VIWQGYDDLWZZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47N3O7/c1-25(2)7-5-16-36-18-15-32-28(34)10-6-17-37-19-20-38-21-22-40-30(11-12-30)24-39-27-9-4-8-26(23-27)29(35)33-14-13-31-3/h4,8-9,23,25,31H,6,10-22,24H2,1-3H3,(H,32,34)(H,33,35).

What are the key properties of N-[2-(methylamino)ethyl]-3-[[1-[2-[2-[4-[2-(4-methylpent-2-ynoxy)ethylamino]-4-oxobutoxy]ethoxy]ethoxy]cyclopropyl]methoxy]benzamide?

N-[2-(methylamino)ethyl]-3-[[1-[2-[2-[4-[2-(4-methylpent-2-ynoxy)ethylamino]-4-oxobutoxy]ethoxy]ethoxy]cyclopropyl]methoxy]benzamide has a molecular weight of 561.72 g/mol, XLogP of 2.17, 22 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(methylamino)ethyl]-3-[[1-[2-[2-[4-[2-(4-methylpent-2-ynoxy)ethylamino]-4-oxobutoxy]ethoxy]ethoxy]cyclopropyl]methoxy]benzamide is sourced from PubChem (CID 154642941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).