2-(4-phenylphenyl)propan-2-yl 4-carbonochloridoyl-1,4-diazepane-1-carboxylate

C22H25ClN2O3 — CID 177209466

IUPAC2-(4-phenylphenyl)propan-2-yl 4-carbonochloridoyl-1,4-diazepane-1-carboxylate
SMILESCC(C)(OC(=O)N1CCCN(C(=O)Cl)CC1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H25ClN2O3/c1-22(2,19-11-9-18(10-12-19)17-7-4-3-5-8-17)28-21(27)25-14-6-13-24(15-16-25)20(23)26/h3-5,7-12H,6,13-16H2,1-2H3
InChIKeyJPVBWDAFKPLRDX-UHFFFAOYSA-N
MW400.91 g/mol
LogP5.09
Rot. Bonds3

About 2-(4-phenylphenyl)propan-2-yl 4-carbonochloridoyl-1,4-diazepane-1-carboxylate

2-(4-phenylphenyl)propan-2-yl 4-carbonochloridoyl-1,4-diazepane-1-carboxylate (PubChem CID 177209466) has the molecular formula C22H25ClN2O3 and a molecular weight of 400.91 g/mol. Its IUPAC name is 2-(4-phenylphenyl)propan-2-yl 4-carbonochloridoyl-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Name2-(4-phenylphenyl)propan-2-yl 4-carbonochloridoyl-1,4-diazepane-1-carboxylate
PubChem CID177209466
Molecular FormulaC22H25ClN2O3
Molecular Weight400.91 g/mol
Exact Mass400.16
IUPAC Name2-(4-phenylphenyl)propan-2-yl 4-carbonochloridoyl-1,4-diazepane-1-carboxylate
SMILESCC(C)(OC(=O)N1CCCN(C(=O)Cl)CC1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H25ClN2O3/c1-22(2,19-11-9-18(10-12-19)17-7-4-3-5-8-17)28-21(27)25-14-6-13-24(15-16-25)20(23)26/h3-5,7-12H,6,13-16H2,1-2H3
InChIKeyJPVBWDAFKPLRDX-UHFFFAOYSA-N
XLogP5.09
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.91
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylphenyl)propan-2-yl 4-carbonochloridoyl-1,4-diazepane-1-carboxylate?
The IUPAC name of 2-(4-phenylphenyl)propan-2-yl 4-carbonochloridoyl-1,4-diazepane-1-carboxylate (CID 177209466) is 2-(4-phenylphenyl)propan-2-yl 4-carbonochloridoyl-1,4-diazepane-1-carboxylate.
What is the SMILES notation for 2-(4-phenylphenyl)propan-2-yl 4-carbonochloridoyl-1,4-diazepane-1-carboxylate?
The canonical SMILES for 2-(4-phenylphenyl)propan-2-yl 4-carbonochloridoyl-1,4-diazepane-1-carboxylate is CC(C)(OC(=O)N1CCCN(C(=O)Cl)CC1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-(4-phenylphenyl)propan-2-yl 4-carbonochloridoyl-1,4-diazepane-1-carboxylate?
The InChIKey is JPVBWDAFKPLRDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O3/c1-22(2,19-11-9-18(10-12-19)17-7-4-3-5-8-17)28-21(27)25-14-6-13-24(15-16-25)20(23)26/h3-5,7-12H,6,13-16H2,1-2H3.
What are the key properties of 2-(4-phenylphenyl)propan-2-yl 4-carbonochloridoyl-1,4-diazepane-1-carboxylate?
2-(4-phenylphenyl)propan-2-yl 4-carbonochloridoyl-1,4-diazepane-1-carboxylate has a molecular weight of 400.91 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylphenyl)propan-2-yl 4-carbonochloridoyl-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 177209466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).