2-[2-(4-butoxyphenyl)-5-phenylpyrrol-1-yl]-N-[N'-(3-hydroxypropyl)carbamimidoyl]acetamide

C26H32N4O3 — CID 11669542

IUPAC2-[2-(4-butoxyphenyl)-5-phenylpyrrol-1-yl]-N-[N'-(3-hydroxypropyl)carbamimidoyl]acetamide
SMILESCCCCOc1ccc(-c2ccc(-c3ccccc3)n2CC(=O)N/C(N)=N/CCCO)cc1
InChIInChI=1S/C26H32N4O3/c1-2-3-18-33-22-12-10-21(11-13-22)24-15-14-23(20-8-5-4-6-9-20)30(24)19-25(32)29-26(27)28-16-7-17-31/h4-6,8-15,31H,2-3,7,16-19H2,1H3,(H3,27,28,29,32)
InChIKeyXBTXLUMMWVGBON-UHFFFAOYSA-N
MW448.57 g/mol
LogP3.81
Rot. Bonds11

About 2-[2-(4-butoxyphenyl)-5-phenylpyrrol-1-yl]-N-[N'-(3-hydroxypropyl)carbamimidoyl]acetamide

2-[2-(4-butoxyphenyl)-5-phenylpyrrol-1-yl]-N-[N'-(3-hydroxypropyl)carbamimidoyl]acetamide (PubChem CID 11669542) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is 2-[2-(4-butoxyphenyl)-5-phenylpyrrol-1-yl]-N-[N'-(3-hydroxypropyl)carbamimidoyl]acetamide.

Molecular Properties

Compound Name2-[2-(4-butoxyphenyl)-5-phenylpyrrol-1-yl]-N-[N'-(3-hydroxypropyl)carbamimidoyl]acetamide
PubChem CID11669542
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC Name2-[2-(4-butoxyphenyl)-5-phenylpyrrol-1-yl]-N-[N'-(3-hydroxypropyl)carbamimidoyl]acetamide
SMILESCCCCOc1ccc(-c2ccc(-c3ccccc3)n2CC(=O)N/C(N)=N/CCCO)cc1
InChIInChI=1S/C26H32N4O3/c1-2-3-18-33-22-12-10-21(11-13-22)24-15-14-23(20-8-5-4-6-9-20)30(24)19-25(32)29-26(27)28-16-7-17-31/h4-6,8-15,31H,2-3,7,16-19H2,1H3,(H3,27,28,29,32)
InChIKeyXBTXLUMMWVGBON-UHFFFAOYSA-N
XLogP3.81
TPSA101.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-butoxyphenyl)-5-phenylpyrrol-1-yl]-N-[N'-(3-hydroxypropyl)carbamimidoyl]acetamide?
The IUPAC name of 2-[2-(4-butoxyphenyl)-5-phenylpyrrol-1-yl]-N-[N'-(3-hydroxypropyl)carbamimidoyl]acetamide (CID 11669542) is 2-[2-(4-butoxyphenyl)-5-phenylpyrrol-1-yl]-N-[N'-(3-hydroxypropyl)carbamimidoyl]acetamide.
What is the SMILES notation for 2-[2-(4-butoxyphenyl)-5-phenylpyrrol-1-yl]-N-[N'-(3-hydroxypropyl)carbamimidoyl]acetamide?
The canonical SMILES for 2-[2-(4-butoxyphenyl)-5-phenylpyrrol-1-yl]-N-[N'-(3-hydroxypropyl)carbamimidoyl]acetamide is CCCCOc1ccc(-c2ccc(-c3ccccc3)n2CC(=O)N/C(N)=N/CCCO)cc1.
What is the InChIKey of 2-[2-(4-butoxyphenyl)-5-phenylpyrrol-1-yl]-N-[N'-(3-hydroxypropyl)carbamimidoyl]acetamide?
The InChIKey is XBTXLUMMWVGBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-2-3-18-33-22-12-10-21(11-13-22)24-15-14-23(20-8-5-4-6-9-20)30(24)19-25(32)29-26(27)28-16-7-17-31/h4-6,8-15,31H,2-3,7,16-19H2,1H3,(H3,27,28,29,32).
What are the key properties of 2-[2-(4-butoxyphenyl)-5-phenylpyrrol-1-yl]-N-[N'-(3-hydroxypropyl)carbamimidoyl]acetamide?
2-[2-(4-butoxyphenyl)-5-phenylpyrrol-1-yl]-N-[N'-(3-hydroxypropyl)carbamimidoyl]acetamide has a molecular weight of 448.57 g/mol, XLogP of 3.81, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-butoxyphenyl)-5-phenylpyrrol-1-yl]-N-[N'-(3-hydroxypropyl)carbamimidoyl]acetamide is sourced from PubChem (CID 11669542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).