tert-butyl N-[(1-benzylazepan-3-yl)methyl]carbamate

C19H30N2O2 — CID 130577903

IUPACtert-butyl N-[(1-benzylazepan-3-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCCCN(Cc2ccccc2)C1
InChIInChI=1S/C19H30N2O2/c1-19(2,3)23-18(22)20-13-17-11-7-8-12-21(15-17)14-16-9-5-4-6-10-16/h4-6,9-10,17H,7-8,11-15H2,1-3H3,(H,20,22)
InChIKeyCLYZEKDBFPLZNI-UHFFFAOYSA-N
MW318.46 g/mol
LogP3.81
Rot. Bonds4

About tert-butyl N-[(1-benzylazepan-3-yl)methyl]carbamate

tert-butyl N-[(1-benzylazepan-3-yl)methyl]carbamate (PubChem CID 130577903) has the molecular formula C19H30N2O2 and a molecular weight of 318.46 g/mol. Its IUPAC name is tert-butyl N-[(1-benzylazepan-3-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1-benzylazepan-3-yl)methyl]carbamate
PubChem CID130577903
Molecular FormulaC19H30N2O2
Molecular Weight318.46 g/mol
Exact Mass318.23
IUPAC Nametert-butyl N-[(1-benzylazepan-3-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCCCN(Cc2ccccc2)C1
InChIInChI=1S/C19H30N2O2/c1-19(2,3)23-18(22)20-13-17-11-7-8-12-21(15-17)14-16-9-5-4-6-10-16/h4-6,9-10,17H,7-8,11-15H2,1-3H3,(H,20,22)
InChIKeyCLYZEKDBFPLZNI-UHFFFAOYSA-N
XLogP3.81
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
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 N-[(1-benzylazepan-3-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(1-benzylazepan-3-yl)methyl]carbamate (CID 130577903) is tert-butyl N-[(1-benzylazepan-3-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1-benzylazepan-3-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(1-benzylazepan-3-yl)methyl]carbamate is CC(C)(C)OC(=O)NCC1CCCCN(Cc2ccccc2)C1.
What is the InChIKey of tert-butyl N-[(1-benzylazepan-3-yl)methyl]carbamate?
The InChIKey is CLYZEKDBFPLZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O2/c1-19(2,3)23-18(22)20-13-17-11-7-8-12-21(15-17)14-16-9-5-4-6-10-16/h4-6,9-10,17H,7-8,11-15H2,1-3H3,(H,20,22).
What are the key properties of tert-butyl N-[(1-benzylazepan-3-yl)methyl]carbamate?
tert-butyl N-[(1-benzylazepan-3-yl)methyl]carbamate has a molecular weight of 318.46 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1-benzylazepan-3-yl)methyl]carbamate is sourced from PubChem (CID 130577903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).