tert-butyl 4-benzyl-7-(2-methylpropyl)-1,4-diazepane-1-carboxylate

C21H34N2O2 — CID 163245986

IUPACtert-butyl 4-benzyl-7-(2-methylpropyl)-1,4-diazepane-1-carboxylate
SMILESCC(C)CC1CCN(Cc2ccccc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H34N2O2/c1-17(2)15-19-11-12-22(16-18-9-7-6-8-10-18)13-14-23(19)20(24)25-21(3,4)5/h6-10,17,19H,11-16H2,1-5H3
InChIKeySANDVWDYNRPHOG-UHFFFAOYSA-N
MW346.52 g/mol
LogP4.54
Rot. Bonds4

About tert-butyl 4-benzyl-7-(2-methylpropyl)-1,4-diazepane-1-carboxylate

tert-butyl 4-benzyl-7-(2-methylpropyl)-1,4-diazepane-1-carboxylate (PubChem CID 163245986) has the molecular formula C21H34N2O2 and a molecular weight of 346.52 g/mol. Its IUPAC name is tert-butyl 4-benzyl-7-(2-methylpropyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-benzyl-7-(2-methylpropyl)-1,4-diazepane-1-carboxylate
PubChem CID163245986
Molecular FormulaC21H34N2O2
Molecular Weight346.52 g/mol
Exact Mass346.26
IUPAC Nametert-butyl 4-benzyl-7-(2-methylpropyl)-1,4-diazepane-1-carboxylate
SMILESCC(C)CC1CCN(Cc2ccccc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H34N2O2/c1-17(2)15-19-11-12-22(16-18-9-7-6-8-10-18)13-14-23(19)20(24)25-21(3,4)5/h6-10,17,19H,11-16H2,1-5H3
InChIKeySANDVWDYNRPHOG-UHFFFAOYSA-N
XLogP4.54
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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1-[(2S)-4-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]propane-2-sulfinic acid
CID 174582963
tert-butyl (2S)-4-benzyl-2-propan-2-ylpiperazine-1-carboxylate
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CID 174583000
tert-butyl 2-[5-(4-benzylpiperazin-1-yl)-4-oxopentyl]pyrrolidine-1-carboxylate;sulfane
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tert-butyl 2-(phenylmethoxymethyl)azetidine-1-carboxylate
CID 22001466
tert-butyl (2S)-4-benzyl-2-(2-methoxyethyl)piperazine-1-carboxylate;piperazine
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tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-benzyl-7-(2-methylpropyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-benzyl-7-(2-methylpropyl)-1,4-diazepane-1-carboxylate (CID 163245986) is tert-butyl 4-benzyl-7-(2-methylpropyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-benzyl-7-(2-methylpropyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-benzyl-7-(2-methylpropyl)-1,4-diazepane-1-carboxylate is CC(C)CC1CCN(Cc2ccccc2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-benzyl-7-(2-methylpropyl)-1,4-diazepane-1-carboxylate?
The InChIKey is SANDVWDYNRPHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O2/c1-17(2)15-19-11-12-22(16-18-9-7-6-8-10-18)13-14-23(19)20(24)25-21(3,4)5/h6-10,17,19H,11-16H2,1-5H3.
What are the key properties of tert-butyl 4-benzyl-7-(2-methylpropyl)-1,4-diazepane-1-carboxylate?
tert-butyl 4-benzyl-7-(2-methylpropyl)-1,4-diazepane-1-carboxylate has a molecular weight of 346.52 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-benzyl-7-(2-methylpropyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 163245986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).