tert-butyl 4-(phenylcarbamoyl)-1,4-diazepane-1-carboxylate

C17H25N3O3 — CID 2815750

IUPACtert-butyl 4-(phenylcarbamoyl)-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(C(=O)Nc2ccccc2)CC1
InChIInChI=1S/C17H25N3O3/c1-17(2,3)23-16(22)20-11-7-10-19(12-13-20)15(21)18-14-8-5-4-6-9-14/h4-6,8-9H,7,10-13H2,1-3H3,(H,18,21)
InChIKeySYYLBPKUIJDLNC-UHFFFAOYSA-N
MW319.40 g/mol
LogP3.16
Rot. Bonds1

About tert-butyl 4-(phenylcarbamoyl)-1,4-diazepane-1-carboxylate

tert-butyl 4-(phenylcarbamoyl)-1,4-diazepane-1-carboxylate (PubChem CID 2815750) has the molecular formula C17H25N3O3 and a molecular weight of 319.40 g/mol. Its IUPAC name is tert-butyl 4-(phenylcarbamoyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(phenylcarbamoyl)-1,4-diazepane-1-carboxylate
PubChem CID2815750
Molecular FormulaC17H25N3O3
Molecular Weight319.40 g/mol
Exact Mass319.19
IUPAC Nametert-butyl 4-(phenylcarbamoyl)-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(C(=O)Nc2ccccc2)CC1
InChIInChI=1S/C17H25N3O3/c1-17(2,3)23-16(22)20-11-7-10-19(12-13-20)15(21)18-14-8-5-4-6-9-14/h4-6,8-9H,7,10-13H2,1-3H3,(H,18,21)
InChIKeySYYLBPKUIJDLNC-UHFFFAOYSA-N
XLogP3.16
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(phenylcarbamoyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(phenylcarbamoyl)-1,4-diazepane-1-carboxylate (CID 2815750) is tert-butyl 4-(phenylcarbamoyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(phenylcarbamoyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(phenylcarbamoyl)-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(C(=O)Nc2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-(phenylcarbamoyl)-1,4-diazepane-1-carboxylate?
The InChIKey is SYYLBPKUIJDLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-17(2,3)23-16(22)20-11-7-10-19(12-13-20)15(21)18-14-8-5-4-6-9-14/h4-6,8-9H,7,10-13H2,1-3H3,(H,18,21).
What are the key properties of tert-butyl 4-(phenylcarbamoyl)-1,4-diazepane-1-carboxylate?
tert-butyl 4-(phenylcarbamoyl)-1,4-diazepane-1-carboxylate has a molecular weight of 319.40 g/mol, XLogP of 3.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(phenylcarbamoyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 2815750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).