4-but-2-ynoyl-1-(2-methylpropyl)-6-phenylmethoxy-1,4-diazepan-2-one

C20H26N2O3 — CID 45164965

IUPAC4-but-2-ynoyl-1-(2-methylpropyl)-6-phenylmethoxy-1,4-diazepan-2-one
SMILESCC#CC(=O)N1CC(=O)N(CC(C)C)CC(OCc2ccccc2)C1
InChIInChI=1S/C20H26N2O3/c1-4-8-19(23)22-13-18(25-15-17-9-6-5-7-10-17)12-21(11-16(2)3)20(24)14-22/h5-7,9-10,16,18H,11-15H2,1-3H3
InChIKeyCVMHINHNGQZWMB-UHFFFAOYSA-N
MW342.44 g/mol
LogP1.92
Rot. Bonds5

About 4-but-2-ynoyl-1-(2-methylpropyl)-6-phenylmethoxy-1,4-diazepan-2-one

4-but-2-ynoyl-1-(2-methylpropyl)-6-phenylmethoxy-1,4-diazepan-2-one (PubChem CID 45164965) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is 4-but-2-ynoyl-1-(2-methylpropyl)-6-phenylmethoxy-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-but-2-ynoyl-1-(2-methylpropyl)-6-phenylmethoxy-1,4-diazepan-2-one
PubChem CID45164965
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name4-but-2-ynoyl-1-(2-methylpropyl)-6-phenylmethoxy-1,4-diazepan-2-one
SMILESCC#CC(=O)N1CC(=O)N(CC(C)C)CC(OCc2ccccc2)C1
InChIInChI=1S/C20H26N2O3/c1-4-8-19(23)22-13-18(25-15-17-9-6-5-7-10-17)12-21(11-16(2)3)20(24)14-22/h5-7,9-10,16,18H,11-15H2,1-3H3
InChIKeyCVMHINHNGQZWMB-UHFFFAOYSA-N
XLogP1.92
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-but-2-ynoyl-1-(2-methylpropyl)-6-phenylmethoxy-1,4-diazepan-2-one?
The IUPAC name of 4-but-2-ynoyl-1-(2-methylpropyl)-6-phenylmethoxy-1,4-diazepan-2-one (CID 45164965) is 4-but-2-ynoyl-1-(2-methylpropyl)-6-phenylmethoxy-1,4-diazepan-2-one.
What is the SMILES notation for 4-but-2-ynoyl-1-(2-methylpropyl)-6-phenylmethoxy-1,4-diazepan-2-one?
The canonical SMILES for 4-but-2-ynoyl-1-(2-methylpropyl)-6-phenylmethoxy-1,4-diazepan-2-one is CC#CC(=O)N1CC(=O)N(CC(C)C)CC(OCc2ccccc2)C1.
What is the InChIKey of 4-but-2-ynoyl-1-(2-methylpropyl)-6-phenylmethoxy-1,4-diazepan-2-one?
The InChIKey is CVMHINHNGQZWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-4-8-19(23)22-13-18(25-15-17-9-6-5-7-10-17)12-21(11-16(2)3)20(24)14-22/h5-7,9-10,16,18H,11-15H2,1-3H3.
What are the key properties of 4-but-2-ynoyl-1-(2-methylpropyl)-6-phenylmethoxy-1,4-diazepan-2-one?
4-but-2-ynoyl-1-(2-methylpropyl)-6-phenylmethoxy-1,4-diazepan-2-one has a molecular weight of 342.44 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-2-ynoyl-1-(2-methylpropyl)-6-phenylmethoxy-1,4-diazepan-2-one is sourced from PubChem (CID 45164965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).