2-(3-carbamimidoylphenoxy)-2-phenyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]acetamide

C26H26N4O3 — CID 10433463

IUPAC2-(3-carbamimidoylphenoxy)-2-phenyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]acetamide
SMILES[H]/N=C(\N)c1cccc(OC(C(=O)Nc2ccc(C(=O)N3CCCC3)cc2)c2ccccc2)c1
InChIInChI=1S/C26H26N4O3/c27-24(28)20-9-6-10-22(17-20)33-23(18-7-2-1-3-8-18)25(31)29-21-13-11-19(12-14-21)26(32)30-15-4-5-16-30/h1-3,6-14,17,23H,4-5,15-16H2,(H3,27,28)(H,29,31)
InChIKeyASNZDVQVMZCLKA-UHFFFAOYSA-N
MW442.52 g/mol
LogP3.97
Rot. Bonds7

About 2-(3-carbamimidoylphenoxy)-2-phenyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]acetamide

2-(3-carbamimidoylphenoxy)-2-phenyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]acetamide (PubChem CID 10433463) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is 2-(3-carbamimidoylphenoxy)-2-phenyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(3-carbamimidoylphenoxy)-2-phenyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]acetamide
PubChem CID10433463
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Name2-(3-carbamimidoylphenoxy)-2-phenyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]acetamide
SMILES[H]/N=C(\N)c1cccc(OC(C(=O)Nc2ccc(C(=O)N3CCCC3)cc2)c2ccccc2)c1
InChIInChI=1S/C26H26N4O3/c27-24(28)20-9-6-10-22(17-20)33-23(18-7-2-1-3-8-18)25(31)29-21-13-11-19(12-14-21)26(32)30-15-4-5-16-30/h1-3,6-14,17,23H,4-5,15-16H2,(H3,27,28)(H,29,31)
InChIKeyASNZDVQVMZCLKA-UHFFFAOYSA-N
XLogP3.97
TPSA108.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(3-carbamimidoylphenoxy)-2-phenyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]acetamide?
The IUPAC name of 2-(3-carbamimidoylphenoxy)-2-phenyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]acetamide (CID 10433463) is 2-(3-carbamimidoylphenoxy)-2-phenyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]acetamide.
What is the SMILES notation for 2-(3-carbamimidoylphenoxy)-2-phenyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]acetamide?
The canonical SMILES for 2-(3-carbamimidoylphenoxy)-2-phenyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]acetamide is [H]/N=C(\N)c1cccc(OC(C(=O)Nc2ccc(C(=O)N3CCCC3)cc2)c2ccccc2)c1.
What is the InChIKey of 2-(3-carbamimidoylphenoxy)-2-phenyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]acetamide?
The InChIKey is ASNZDVQVMZCLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3/c27-24(28)20-9-6-10-22(17-20)33-23(18-7-2-1-3-8-18)25(31)29-21-13-11-19(12-14-21)26(32)30-15-4-5-16-30/h1-3,6-14,17,23H,4-5,15-16H2,(H3,27,28)(H,29,31).
What are the key properties of 2-(3-carbamimidoylphenoxy)-2-phenyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]acetamide?
2-(3-carbamimidoylphenoxy)-2-phenyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]acetamide has a molecular weight of 442.52 g/mol, XLogP of 3.97, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-carbamimidoylphenoxy)-2-phenyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]acetamide is sourced from PubChem (CID 10433463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).