benzyl 4-(3,3-dimethylbutyl)-6-hydroxy-1,4-diazepane-1-carboxylate;ethane

C21H36N2O3 — CID 163246523

IUPACbenzyl 4-(3,3-dimethylbutyl)-6-hydroxy-1,4-diazepane-1-carboxylate;ethane
SMILESCC.CC(C)(C)CCN1CCN(C(=O)OCc2ccccc2)CC(O)C1
InChIInChI=1S/C19H30N2O3.C2H6/c1-19(2,3)9-10-20-11-12-21(14-17(22)13-20)18(23)24-15-16-7-5-4-6-8-16;1-2/h4-8,17,22H,9-15H2,1-3H3;1-2H3
InChIKeyNKNBUTGCVOXVDU-UHFFFAOYSA-N
MW364.53 g/mol
LogP3.76
Rot. Bonds4

About benzyl 4-(3,3-dimethylbutyl)-6-hydroxy-1,4-diazepane-1-carboxylate;ethane

benzyl 4-(3,3-dimethylbutyl)-6-hydroxy-1,4-diazepane-1-carboxylate;ethane (PubChem CID 163246523) has the molecular formula C21H36N2O3 and a molecular weight of 364.53 g/mol. Its IUPAC name is benzyl 4-(3,3-dimethylbutyl)-6-hydroxy-1,4-diazepane-1-carboxylate;ethane.

Molecular Properties

Compound Namebenzyl 4-(3,3-dimethylbutyl)-6-hydroxy-1,4-diazepane-1-carboxylate;ethane
PubChem CID163246523
Molecular FormulaC21H36N2O3
Molecular Weight364.53 g/mol
Exact Mass364.27
IUPAC Namebenzyl 4-(3,3-dimethylbutyl)-6-hydroxy-1,4-diazepane-1-carboxylate;ethane
SMILESCC.CC(C)(C)CCN1CCN(C(=O)OCc2ccccc2)CC(O)C1
InChIInChI=1S/C19H30N2O3.C2H6/c1-19(2,3)9-10-20-11-12-21(14-17(22)13-20)18(23)24-15-16-7-5-4-6-8-16;1-2/h4-8,17,22H,9-15H2,1-3H3;1-2H3
InChIKeyNKNBUTGCVOXVDU-UHFFFAOYSA-N
XLogP3.76
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 4-(2,2-dimethylpropyl)piperazine-1-carboxylate
CID 110290734
benzyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]piperazine-1-carboxylate
CID 155677833
tert-butyl (1S,5R)-6-[(4-phenylmethoxycarbonylpiperazin-1-yl)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 175984588
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
benzyl 3-[(4-methylpiperazin-1-yl)methyl]azetidine-1-carboxylate
CID 146640420
benzyl 3-(bromomethyl)azetidine-1-carboxylate
CID 175662964
3-O-benzyl 9-O-tert-butyl 3,7,9-triazabicyclo[3.3.1]nonane-3,9-dicarboxylate
CID 121229314
benzyl 4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperazine-1-carboxylate
CID 166066109
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 46939493

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(3,3-dimethylbutyl)-6-hydroxy-1,4-diazepane-1-carboxylate;ethane?
The IUPAC name of benzyl 4-(3,3-dimethylbutyl)-6-hydroxy-1,4-diazepane-1-carboxylate;ethane (CID 163246523) is benzyl 4-(3,3-dimethylbutyl)-6-hydroxy-1,4-diazepane-1-carboxylate;ethane.
What is the SMILES notation for benzyl 4-(3,3-dimethylbutyl)-6-hydroxy-1,4-diazepane-1-carboxylate;ethane?
The canonical SMILES for benzyl 4-(3,3-dimethylbutyl)-6-hydroxy-1,4-diazepane-1-carboxylate;ethane is CC.CC(C)(C)CCN1CCN(C(=O)OCc2ccccc2)CC(O)C1.
What is the InChIKey of benzyl 4-(3,3-dimethylbutyl)-6-hydroxy-1,4-diazepane-1-carboxylate;ethane?
The InChIKey is NKNBUTGCVOXVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O3.C2H6/c1-19(2,3)9-10-20-11-12-21(14-17(22)13-20)18(23)24-15-16-7-5-4-6-8-16;1-2/h4-8,17,22H,9-15H2,1-3H3;1-2H3.
What are the key properties of benzyl 4-(3,3-dimethylbutyl)-6-hydroxy-1,4-diazepane-1-carboxylate;ethane?
benzyl 4-(3,3-dimethylbutyl)-6-hydroxy-1,4-diazepane-1-carboxylate;ethane has a molecular weight of 364.53 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(3,3-dimethylbutyl)-6-hydroxy-1,4-diazepane-1-carboxylate;ethane is sourced from PubChem (CID 163246523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).