acetylene;molecular hydrogen;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one;4-phenylmethoxybutyl N-[N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]carbamate

C36H51N5O6 — CID 142011303

About acetylene;molecular hydrogen;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one;4-phenylmethoxybutyl N-[N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]carbamate

acetylene;molecular hydrogen;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one;4-phenylmethoxybutyl N-[N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]carbamate (PubChem CID 142011303) has the molecular formula C36H51N5O6 and a molecular weight of 649.83 g/mol. Its IUPAC name is acetylene;molecular hydrogen;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one;4-phenylmethoxybutyl N-[N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]carbamate.

Molecular Properties

• Compound Name: acetylene;molecular hydrogen;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one;4-phenylmethoxybutyl N-[N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]carbamate
• PubChem CID: 142011303
• Molecular Formula: C36H51N5O6
• Molecular Weight: 649.83 g/mol
• Exact Mass: 649.38
• IUPAC Name: acetylene;molecular hydrogen;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one;4-phenylmethoxybutyl N-[N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]carbamate
• SMILES: C#C.Cc1cc2cc(/N=C(\N)NC(=O)OCCCCOCc3ccccc3)ccc2o1.O=C(CN1CCCCCC1=O)N1CCCC1.[H][H].[H][H]
• InChI: InChI=1S/C22H25N3O4.C12H20N2O2.C2H2.2H2/c1-16-13-18-14-19(9-10-20(18)29-16)24-21(23)25-22(26)28-12-6-5-11-27-15-17-7-3-2-4-8-17;15-11-6-2-1-3-9-14(11)10-12(16)13-7-4-5-8-13;1-2;;/h2-4,7-10,13-14H,5-6,11-12,15H2,1H3,(H3,23,24,25,26);1-10H2;1-2H;2*1H
• InChIKey: PJGCLEXONYTIKT-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 139.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.83
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetylene;molecular hydrogen;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one;4-phenylmethoxybutyl N-[N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]carbamate?

The IUPAC name of acetylene;molecular hydrogen;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one;4-phenylmethoxybutyl N-[N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]carbamate (CID 142011303) is acetylene;molecular hydrogen;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one;4-phenylmethoxybutyl N-[N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]carbamate.

What is the SMILES notation for acetylene;molecular hydrogen;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one;4-phenylmethoxybutyl N-[N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]carbamate?

The canonical SMILES for acetylene;molecular hydrogen;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one;4-phenylmethoxybutyl N-[N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]carbamate is C#C.Cc1cc2cc(/N=C(\N)NC(=O)OCCCCOCc3ccccc3)ccc2o1.O=C(CN1CCCCCC1=O)N1CCCC1.[H][H].[H][H].

What is the InChIKey of acetylene;molecular hydrogen;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one;4-phenylmethoxybutyl N-[N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]carbamate?

The InChIKey is PJGCLEXONYTIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4.C12H20N2O2.C2H2.2H2/c1-16-13-18-14-19(9-10-20(18)29-16)24-21(23)25-22(26)28-12-6-5-11-27-15-17-7-3-2-4-8-17;15-11-6-2-1-3-9-14(11)10-12(16)13-7-4-5-8-13;1-2;;/h2-4,7-10,13-14H,5-6,11-12,15H2,1H3,(H3,23,24,25,26);1-10H2;1-2H;2*1H.

What are the key properties of acetylene;molecular hydrogen;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one;4-phenylmethoxybutyl N-[N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]carbamate?

acetylene;molecular hydrogen;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one;4-phenylmethoxybutyl N-[N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]carbamate has a molecular weight of 649.83 g/mol, XLogP of 6.16, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;molecular hydrogen;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one;4-phenylmethoxybutyl N-[N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]carbamate is sourced from PubChem (CID 142011303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).