(2,4,6-trimethylphenyl)methyl 1,4-diazepane-1-carboxylate

C16H24N2O2 — CID 90924240

IUPAC(2,4,6-trimethylphenyl)methyl 1,4-diazepane-1-carboxylate
SMILESCc1cc(C)c(COC(=O)N2CCCNCC2)c(C)c1
InChIInChI=1S/C16H24N2O2/c1-12-9-13(2)15(14(3)10-12)11-20-16(19)18-7-4-5-17-6-8-18/h9-10,17H,4-8,11H2,1-3H3
InChIKeyJOGOHNIEHUNXEK-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.54
Rot. Bonds2

About (2,4,6-trimethylphenyl)methyl 1,4-diazepane-1-carboxylate

(2,4,6-trimethylphenyl)methyl 1,4-diazepane-1-carboxylate (PubChem CID 90924240) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is (2,4,6-trimethylphenyl)methyl 1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Name(2,4,6-trimethylphenyl)methyl 1,4-diazepane-1-carboxylate
PubChem CID90924240
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name(2,4,6-trimethylphenyl)methyl 1,4-diazepane-1-carboxylate
SMILESCc1cc(C)c(COC(=O)N2CCCNCC2)c(C)c1
InChIInChI=1S/C16H24N2O2/c1-12-9-13(2)15(14(3)10-12)11-20-16(19)18-7-4-5-17-6-8-18/h9-10,17H,4-8,11H2,1-3H3
InChIKeyJOGOHNIEHUNXEK-UHFFFAOYSA-N
XLogP2.54
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2,4,6-trimethoxyphenyl)methyl 1,4-diazepane-1-carboxylate
CID 91448693
ethane;ethyl 1,4-diazepane-1-carboxylate
CID 143666787
(2,4,6-trimethylphenyl)methyl 4-formylpiperazine-1-carboxylate
CID 87851965
furan-2-ylmethyl 1,4-diazepane-1-carboxylate
CID 82287342
(4-hydroxyphenyl)methyl piperazine-1-carboxylate
CID 141088102
N-piperazin-1-yl-2-(2,4,6-trimethylphenyl)acetamide
CID 154489626
(3,4-dimethylphenyl) 1,4-diazepane-1-carboxylate
CID 82296475
(3,5-dimethoxyphenyl)methyl piperazine-1-carboxylate
CID 66720576
1-(1,4-diazepan-1-yl)-2-(2,3,5,6-tetramethylphenyl)ethanone
CID 94698726
[4-methyl-3-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate
CID 66720556
(2,3,6-trimethylphenyl) 1,4-diazepane-1-carboxylate
CID 82302827
[4-(trifluoromethoxy)phenyl]methyl 1,4-diazepane-1-carboxylate
CID 91165580

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylphenyl)methyl 1,4-diazepane-1-carboxylate?
The IUPAC name of (2,4,6-trimethylphenyl)methyl 1,4-diazepane-1-carboxylate (CID 90924240) is (2,4,6-trimethylphenyl)methyl 1,4-diazepane-1-carboxylate.
What is the SMILES notation for (2,4,6-trimethylphenyl)methyl 1,4-diazepane-1-carboxylate?
The canonical SMILES for (2,4,6-trimethylphenyl)methyl 1,4-diazepane-1-carboxylate is Cc1cc(C)c(COC(=O)N2CCCNCC2)c(C)c1.
What is the InChIKey of (2,4,6-trimethylphenyl)methyl 1,4-diazepane-1-carboxylate?
The InChIKey is JOGOHNIEHUNXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-12-9-13(2)15(14(3)10-12)11-20-16(19)18-7-4-5-17-6-8-18/h9-10,17H,4-8,11H2,1-3H3.
What are the key properties of (2,4,6-trimethylphenyl)methyl 1,4-diazepane-1-carboxylate?
(2,4,6-trimethylphenyl)methyl 1,4-diazepane-1-carboxylate has a molecular weight of 276.38 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylphenyl)methyl 1,4-diazepane-1-carboxylate is sourced from PubChem (CID 90924240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).