tert-butyl 4-[(3-chlorophenyl)carbamoyl]-1,4-diazepane-1-carboxylate

C17H24ClN3O3 — CID 2815733

IUPACtert-butyl 4-[(3-chlorophenyl)carbamoyl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(C(=O)Nc2cccc(Cl)c2)CC1
InChIInChI=1S/C17H24ClN3O3/c1-17(2,3)24-16(23)21-9-5-8-20(10-11-21)15(22)19-14-7-4-6-13(18)12-14/h4,6-7,12H,5,8-11H2,1-3H3,(H,19,22)
InChIKeyNSRUJINKCYAVOC-UHFFFAOYSA-N
MW353.85 g/mol
LogP3.81
Rot. Bonds1

About tert-butyl 4-[(3-chlorophenyl)carbamoyl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[(3-chlorophenyl)carbamoyl]-1,4-diazepane-1-carboxylate (PubChem CID 2815733) has the molecular formula C17H24ClN3O3 and a molecular weight of 353.85 g/mol. Its IUPAC name is tert-butyl 4-[(3-chlorophenyl)carbamoyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3-chlorophenyl)carbamoyl]-1,4-diazepane-1-carboxylate
PubChem CID2815733
Molecular FormulaC17H24ClN3O3
Molecular Weight353.85 g/mol
Exact Mass353.15
IUPAC Nametert-butyl 4-[(3-chlorophenyl)carbamoyl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(C(=O)Nc2cccc(Cl)c2)CC1
InChIInChI=1S/C17H24ClN3O3/c1-17(2,3)24-16(23)21-9-5-8-20(10-11-21)15(22)19-14-7-4-6-13(18)12-14/h4,6-7,12H,5,8-11H2,1-3H3,(H,19,22)
InChIKeyNSRUJINKCYAVOC-UHFFFAOYSA-N
XLogP3.81
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3-chlorophenyl)carbamoyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3-chlorophenyl)carbamoyl]-1,4-diazepane-1-carboxylate (CID 2815733) is tert-butyl 4-[(3-chlorophenyl)carbamoyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3-chlorophenyl)carbamoyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3-chlorophenyl)carbamoyl]-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(C(=O)Nc2cccc(Cl)c2)CC1.
What is the InChIKey of tert-butyl 4-[(3-chlorophenyl)carbamoyl]-1,4-diazepane-1-carboxylate?
The InChIKey is NSRUJINKCYAVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O3/c1-17(2,3)24-16(23)21-9-5-8-20(10-11-21)15(22)19-14-7-4-6-13(18)12-14/h4,6-7,12H,5,8-11H2,1-3H3,(H,19,22).
What are the key properties of tert-butyl 4-[(3-chlorophenyl)carbamoyl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[(3-chlorophenyl)carbamoyl]-1,4-diazepane-1-carboxylate has a molecular weight of 353.85 g/mol, XLogP of 3.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3-chlorophenyl)carbamoyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 2815733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).