N-benzyl-2-(4-carbamimidoylanilino)-2-[4-(1H-indol-5-ylmethoxy)-3-methoxyphenyl]acetamide

C32H31N5O3 — CID 23283262

About N-benzyl-2-(4-carbamimidoylanilino)-2-[4-(1H-indol-5-ylmethoxy)-3-methoxyphenyl]acetamide

N-benzyl-2-(4-carbamimidoylanilino)-2-[4-(1H-indol-5-ylmethoxy)-3-methoxyphenyl]acetamide (PubChem CID 23283262) has the molecular formula C32H31N5O3 and a molecular weight of 533.63 g/mol. Its IUPAC name is N-benzyl-2-(4-carbamimidoylanilino)-2-[4-(1H-indol-5-ylmethoxy)-3-methoxyphenyl]acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-(4-carbamimidoylanilino)-2-[4-(1H-indol-5-ylmethoxy)-3-methoxyphenyl]acetamide
• PubChem CID: 23283262
• Molecular Formula: C32H31N5O3
• Molecular Weight: 533.63 g/mol
• Exact Mass: 533.24
• IUPAC Name: N-benzyl-2-(4-carbamimidoylanilino)-2-[4-(1H-indol-5-ylmethoxy)-3-methoxyphenyl]acetamide
• SMILES: [H]/N=C(\N)c1ccc(NC(C(=O)NCc2ccccc2)c2ccc(OCc3ccc4[nH]ccc4c3)c(OC)c2)cc1
• InChI: InChI=1S/C32H31N5O3/c1-39-29-18-25(10-14-28(29)40-20-22-7-13-27-24(17-22)15-16-35-27)30(32(38)36-19-21-5-3-2-4-6-21)37-26-11-8-23(9-12-26)31(33)34/h2-18,30,35,37H,19-20H2,1H3,(H3,33,34)(H,36,38)
• InChIKey: XGWZDNMTQIPVGH-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 125.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.63
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(4-carbamimidoylanilino)-2-[4-(1H-indol-5-ylmethoxy)-3-methoxyphenyl]acetamide?

The IUPAC name of N-benzyl-2-(4-carbamimidoylanilino)-2-[4-(1H-indol-5-ylmethoxy)-3-methoxyphenyl]acetamide (CID 23283262) is N-benzyl-2-(4-carbamimidoylanilino)-2-[4-(1H-indol-5-ylmethoxy)-3-methoxyphenyl]acetamide.

What is the SMILES notation for N-benzyl-2-(4-carbamimidoylanilino)-2-[4-(1H-indol-5-ylmethoxy)-3-methoxyphenyl]acetamide?

The canonical SMILES for N-benzyl-2-(4-carbamimidoylanilino)-2-[4-(1H-indol-5-ylmethoxy)-3-methoxyphenyl]acetamide is [H]/N=C(\N)c1ccc(NC(C(=O)NCc2ccccc2)c2ccc(OCc3ccc4[nH]ccc4c3)c(OC)c2)cc1.

What is the InChIKey of N-benzyl-2-(4-carbamimidoylanilino)-2-[4-(1H-indol-5-ylmethoxy)-3-methoxyphenyl]acetamide?

The InChIKey is XGWZDNMTQIPVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O3/c1-39-29-18-25(10-14-28(29)40-20-22-7-13-27-24(17-22)15-16-35-27)30(32(38)36-19-21-5-3-2-4-6-21)37-26-11-8-23(9-12-26)31(33)34/h2-18,30,35,37H,19-20H2,1H3,(H3,33,34)(H,36,38).

What are the key properties of N-benzyl-2-(4-carbamimidoylanilino)-2-[4-(1H-indol-5-ylmethoxy)-3-methoxyphenyl]acetamide?

N-benzyl-2-(4-carbamimidoylanilino)-2-[4-(1H-indol-5-ylmethoxy)-3-methoxyphenyl]acetamide has a molecular weight of 533.63 g/mol, XLogP of 5.51, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-(4-carbamimidoylanilino)-2-[4-(1H-indol-5-ylmethoxy)-3-methoxyphenyl]acetamide is sourced from PubChem (CID 23283262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).