(2R)-N-benzyl-2-(4-carbamimidoylanilino)-2-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]acetamide

C29H35N5O4 — CID 70003659

About (2R)-N-benzyl-2-(4-carbamimidoylanilino)-2-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]acetamide

(2R)-N-benzyl-2-(4-carbamimidoylanilino)-2-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]acetamide (PubChem CID 70003659) has the molecular formula C29H35N5O4 and a molecular weight of 517.63 g/mol. Its IUPAC name is (2R)-N-benzyl-2-(4-carbamimidoylanilino)-2-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]acetamide.

Molecular Properties

• Compound Name: (2R)-N-benzyl-2-(4-carbamimidoylanilino)-2-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]acetamide
• PubChem CID: 70003659
• Molecular Formula: C29H35N5O4
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.27
• IUPAC Name: (2R)-N-benzyl-2-(4-carbamimidoylanilino)-2-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]acetamide
• SMILES: [H]/N=C(\N)c1ccc(N[C@@H](C(=O)NCc2ccccc2)c2ccc(OCCN3CCOCC3)c(OC)c2)cc1
• InChI: InChI=1S/C29H35N5O4/c1-36-26-19-23(9-12-25(26)38-18-15-34-13-16-37-17-14-34)27(29(35)32-20-21-5-3-2-4-6-21)33-24-10-7-22(8-11-24)28(30)31/h2-12,19,27,33H,13-18,20H2,1H3,(H3,30,31)(H,32,35)/t27-/m1/s1
• InChIKey: RODOXYBIBQMRBC-HHHXNRCGSA-N
• XLogP: 3.16
• TPSA: 121.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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 (2R)-N-benzyl-2-(4-carbamimidoylanilino)-2-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]acetamide?

The IUPAC name of (2R)-N-benzyl-2-(4-carbamimidoylanilino)-2-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]acetamide (CID 70003659) is (2R)-N-benzyl-2-(4-carbamimidoylanilino)-2-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]acetamide.

What is the SMILES notation for (2R)-N-benzyl-2-(4-carbamimidoylanilino)-2-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]acetamide?

The canonical SMILES for (2R)-N-benzyl-2-(4-carbamimidoylanilino)-2-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]acetamide is [H]/N=C(\N)c1ccc(N[C@@H](C(=O)NCc2ccccc2)c2ccc(OCCN3CCOCC3)c(OC)c2)cc1.

What is the InChIKey of (2R)-N-benzyl-2-(4-carbamimidoylanilino)-2-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]acetamide?

The InChIKey is RODOXYBIBQMRBC-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H35N5O4/c1-36-26-19-23(9-12-25(26)38-18-15-34-13-16-37-17-14-34)27(29(35)32-20-21-5-3-2-4-6-21)33-24-10-7-22(8-11-24)28(30)31/h2-12,19,27,33H,13-18,20H2,1H3,(H3,30,31)(H,32,35)/t27-/m1/s1.

What are the key properties of (2R)-N-benzyl-2-(4-carbamimidoylanilino)-2-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]acetamide?

(2R)-N-benzyl-2-(4-carbamimidoylanilino)-2-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]acetamide has a molecular weight of 517.63 g/mol, XLogP of 3.16, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-benzyl-2-(4-carbamimidoylanilino)-2-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]acetamide is sourced from PubChem (CID 70003659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).