N-butyl-N-[4-(dimethylamino)butyl]-2-[(2R,4S)-2-[2-(2-hydroxypyrrolidin-1-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetamide

C30H50N4O5 — CID 142121965

About N-butyl-N-[4-(dimethylamino)butyl]-2-[(2R,4S)-2-[2-(2-hydroxypyrrolidin-1-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetamide

N-butyl-N-[4-(dimethylamino)butyl]-2-[(2R,4S)-2-[2-(2-hydroxypyrrolidin-1-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetamide (PubChem CID 142121965) has the molecular formula C30H50N4O5 and a molecular weight of 546.75 g/mol. Its IUPAC name is N-butyl-N-[4-(dimethylamino)butyl]-2-[(2R,4S)-2-[2-(2-hydroxypyrrolidin-1-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-butyl-N-[4-(dimethylamino)butyl]-2-[(2R,4S)-2-[2-(2-hydroxypyrrolidin-1-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetamide
• PubChem CID: 142121965
• Molecular Formula: C30H50N4O5
• Molecular Weight: 546.75 g/mol
• Exact Mass: 546.38
• IUPAC Name: N-butyl-N-[4-(dimethylamino)butyl]-2-[(2R,4S)-2-[2-(2-hydroxypyrrolidin-1-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetamide
• SMILES: CCCCN(CCCCN(C)C)C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)C[C@@H]1CCN1CCCC1O
• InChI: InChI=1S/C30H50N4O5/c1-5-6-13-32(14-8-7-12-31(2)3)29(36)21-34-20-24(17-25(34)11-16-33-15-9-10-28(33)35)23-18-26(37-4)30-27(19-23)38-22-39-30/h18-19,24-25,28,35H,5-17,20-22H2,1-4H3/t24-,25+,28?/m1/s1
• InChIKey: IUAVPWAGPFDWOT-CRWLQCRJSA-N
• XLogP: 3.36
• TPSA: 77.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.75
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[4-(dimethylamino)butyl]-2-[(2R,4S)-2-[2-(2-hydroxypyrrolidin-1-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetamide?

The IUPAC name of N-butyl-N-[4-(dimethylamino)butyl]-2-[(2R,4S)-2-[2-(2-hydroxypyrrolidin-1-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetamide (CID 142121965) is N-butyl-N-[4-(dimethylamino)butyl]-2-[(2R,4S)-2-[2-(2-hydroxypyrrolidin-1-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetamide.

What is the SMILES notation for N-butyl-N-[4-(dimethylamino)butyl]-2-[(2R,4S)-2-[2-(2-hydroxypyrrolidin-1-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetamide?

The canonical SMILES for N-butyl-N-[4-(dimethylamino)butyl]-2-[(2R,4S)-2-[2-(2-hydroxypyrrolidin-1-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetamide is CCCCN(CCCCN(C)C)C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)C[C@@H]1CCN1CCCC1O.

What is the InChIKey of N-butyl-N-[4-(dimethylamino)butyl]-2-[(2R,4S)-2-[2-(2-hydroxypyrrolidin-1-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetamide?

The InChIKey is IUAVPWAGPFDWOT-CRWLQCRJSA-N. The full InChI is InChI=1S/C30H50N4O5/c1-5-6-13-32(14-8-7-12-31(2)3)29(36)21-34-20-24(17-25(34)11-16-33-15-9-10-28(33)35)23-18-26(37-4)30-27(19-23)38-22-39-30/h18-19,24-25,28,35H,5-17,20-22H2,1-4H3/t24-,25+,28?/m1/s1.

What are the key properties of N-butyl-N-[4-(dimethylamino)butyl]-2-[(2R,4S)-2-[2-(2-hydroxypyrrolidin-1-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetamide?

N-butyl-N-[4-(dimethylamino)butyl]-2-[(2R,4S)-2-[2-(2-hydroxypyrrolidin-1-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetamide has a molecular weight of 546.75 g/mol, XLogP of 3.36, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-N-[4-(dimethylamino)butyl]-2-[(2R,4S)-2-[2-(2-hydroxypyrrolidin-1-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetamide is sourced from PubChem (CID 142121965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).