N-[[4-[[4-[3-(2-aminoethoxy)propylcarbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide

C32H35N5O6 — CID 178019435

About N-[[4-[[4-[3-(2-aminoethoxy)propylcarbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide

N-[[4-[[4-[3-(2-aminoethoxy)propylcarbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide (PubChem CID 178019435) has the molecular formula C32H35N5O6 and a molecular weight of 585.66 g/mol. Its IUPAC name is N-[[4-[[4-[3-(2-aminoethoxy)propylcarbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[[4-[3-(2-aminoethoxy)propylcarbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
• PubChem CID: 178019435
• Molecular Formula: C32H35N5O6
• Molecular Weight: 585.66 g/mol
• Exact Mass: 585.26
• IUPAC Name: N-[[4-[[4-[3-(2-aminoethoxy)propylcarbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
• SMILES: NCCOCCCNC(=O)c1ccc(NC(=O)c2ccc(CN(C(=O)c3ccc4c(c3)OCC(=O)N4)C3CC3)cc2)cc1
• InChI: InChI=1S/C32H35N5O6/c33-14-17-42-16-1-15-34-30(39)22-6-9-25(10-7-22)35-31(40)23-4-2-21(3-5-23)19-37(26-11-12-26)32(41)24-8-13-27-28(18-24)43-20-29(38)36-27/h2-10,13,18,26H,1,11-12,14-17,19-20,33H2,(H,34,39)(H,35,40)(H,36,38)
• InChIKey: ARKCPSDNOURTKT-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 152.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.66
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[4-[3-(2-aminoethoxy)propylcarbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide?

The IUPAC name of N-[[4-[[4-[3-(2-aminoethoxy)propylcarbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide (CID 178019435) is N-[[4-[[4-[3-(2-aminoethoxy)propylcarbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide.

What is the SMILES notation for N-[[4-[[4-[3-(2-aminoethoxy)propylcarbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide?

The canonical SMILES for N-[[4-[[4-[3-(2-aminoethoxy)propylcarbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide is NCCOCCCNC(=O)c1ccc(NC(=O)c2ccc(CN(C(=O)c3ccc4c(c3)OCC(=O)N4)C3CC3)cc2)cc1.

What is the InChIKey of N-[[4-[[4-[3-(2-aminoethoxy)propylcarbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide?

The InChIKey is ARKCPSDNOURTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O6/c33-14-17-42-16-1-15-34-30(39)22-6-9-25(10-7-22)35-31(40)23-4-2-21(3-5-23)19-37(26-11-12-26)32(41)24-8-13-27-28(18-24)43-20-29(38)36-27/h2-10,13,18,26H,1,11-12,14-17,19-20,33H2,(H,34,39)(H,35,40)(H,36,38).

What are the key properties of N-[[4-[[4-[3-(2-aminoethoxy)propylcarbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide?

N-[[4-[[4-[3-(2-aminoethoxy)propylcarbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide has a molecular weight of 585.66 g/mol, XLogP of 3.17, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[[4-[3-(2-aminoethoxy)propylcarbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide is sourced from PubChem (CID 178019435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).