tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane

C23H44N2O2 — CID 170594815

IUPACtert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
SMILESCC.CC.CC.CC(C)(C)OC(=O)N1CCCN(Cc2ccccc2)CC1
InChIInChI=1S/C17H26N2O2.3C2H6/c1-17(2,3)21-16(20)19-11-7-10-18(12-13-19)14-15-8-5-4-6-9-15;3*1-2/h4-6,8-9H,7,10-14H2,1-3H3;3*1-2H3
InChIKeyBHSBXDPTDBHONZ-UHFFFAOYSA-N
MW380.62 g/mol
LogP6.21
Rot. Bonds2

About tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane

tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane (PubChem CID 170594815) has the molecular formula C23H44N2O2 and a molecular weight of 380.62 g/mol. Its IUPAC name is tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
PubChem CID170594815
Molecular FormulaC23H44N2O2
Molecular Weight380.62 g/mol
Exact Mass380.34
IUPAC Nametert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
SMILESCC.CC.CC.CC(C)(C)OC(=O)N1CCCN(Cc2ccccc2)CC1
InChIInChI=1S/C17H26N2O2.3C2H6/c1-17(2,3)21-16(20)19-11-7-10-18(12-13-19)14-15-8-5-4-6-9-15;3*1-2/h4-6,8-9H,7,10-14H2,1-3H3;3*1-2H3
InChIKeyBHSBXDPTDBHONZ-UHFFFAOYSA-N
XLogP6.21
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.62
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]-1,4-diazepane-1-carboxylate
CID 104933517
tert-butyl 4-[(4-aminophenyl)methyl]-1,4-diazepane-1-carboxylate
CID 104933433
tert-butyl 8-benzyl-1-oxa-4,8-diazacyclododecane-4-carboxylate
CID 174177335
tert-butyl 4-[(4-benzyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepane-1-carboxylate
CID 173123884
tritert-butyl 11-(2-oxo-2-phenylmethoxyethyl)-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate
CID 25179082
1-benzyl-4-(oxiran-2-ylmethyl)piperazine;tert-butyl 4-[[(2R)-oxiran-2-yl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[(2S)-oxiran-2-yl]methyl]piperazine-1-carboxylate
CID 162093715
tert-butyl 4-[[2-(aminomethyl)phenyl]methyl]-1,4-diazepane-1-carboxylate
CID 104933513
tert-butyl 4-benzyl-6-oxo-1,4-diazepane-1-carboxylate
CID 170905720
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate
CID 103616556
tert-butyl 2-benzyl-2,8-diazaspiro[3.6]decane-8-carboxylate
CID 139877676

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane?
The IUPAC name of tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane (CID 170594815) is tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane is CC.CC.CC.CC(C)(C)OC(=O)N1CCCN(Cc2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane?
The InChIKey is BHSBXDPTDBHONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2.3C2H6/c1-17(2,3)21-16(20)19-11-7-10-18(12-13-19)14-15-8-5-4-6-9-15;3*1-2/h4-6,8-9H,7,10-14H2,1-3H3;3*1-2H3.
What are the key properties of tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane?
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane has a molecular weight of 380.62 g/mol, XLogP of 6.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane is sourced from PubChem (CID 170594815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).