(2,3,6-trimethylphenyl) 1,4-diazepane-1-carboxylate

C15H22N2O2 — CID 82302827

IUPAC(2,3,6-trimethylphenyl) 1,4-diazepane-1-carboxylate
SMILESCc1ccc(C)c(OC(=O)N2CCCNCC2)c1C
InChIInChI=1S/C15H22N2O2/c1-11-5-6-12(2)14(13(11)3)19-15(18)17-9-4-7-16-8-10-17/h5-6,16H,4,7-10H2,1-3H3
InChIKeyRJUARKSLWOBABT-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.41
Rot. Bonds1

About (2,3,6-trimethylphenyl) 1,4-diazepane-1-carboxylate

(2,3,6-trimethylphenyl) 1,4-diazepane-1-carboxylate (PubChem CID 82302827) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is (2,3,6-trimethylphenyl) 1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Name(2,3,6-trimethylphenyl) 1,4-diazepane-1-carboxylate
PubChem CID82302827
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name(2,3,6-trimethylphenyl) 1,4-diazepane-1-carboxylate
SMILESCc1ccc(C)c(OC(=O)N2CCCNCC2)c1C
InChIInChI=1S/C15H22N2O2/c1-11-5-6-12(2)14(13(11)3)19-15(18)17-9-4-7-16-8-10-17/h5-6,16H,4,7-10H2,1-3H3
InChIKeyRJUARKSLWOBABT-UHFFFAOYSA-N
XLogP2.41
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3,4-dimethylphenyl) 1,4-diazepane-1-carboxylate
CID 82296475
(4-butanoylphenyl) 1,4-diazepane-1-carboxylate
CID 123580581
(2,3,6-trimethylphenyl) 3-oxopyrrolidine-1-carboxylate
CID 116819416
(4-ethoxyphenyl) 1,4-diazepane-1-carboxylate
CID 82303735
(2-ethoxyphenyl) 1,4-diazepane-1-carboxylate
CID 82303733
ethane;ethyl 1,4-diazepane-1-carboxylate
CID 143666787
1-(1,4-diazepan-1-yl)-3-(2,3-dimethylphenoxy)propan-1-one;hydrochloride
CID 119418568
[6-methyl-3-propan-2-yl-2-(pyrrolidine-1-carbonyloxy)phenyl] pyrrolidine-1-carboxylate
CID 118272508
1-(1,4-diazepan-1-yl)-2-(2,3,5,6-tetramethylphenyl)ethanone
CID 94698726
1,4-diazepan-1-yl-(2,5-dimethylphenyl)methanone
CID 18071803
(2,4,6-trimethylphenyl)methyl 1,4-diazepane-1-carboxylate
CID 90924240
1-(1,4-diazepan-1-yl)-2-(2,5-dimethylphenoxy)ethanone;hydrochloride
CID 119417110

Frequently Asked Questions

What is the IUPAC name of (2,3,6-trimethylphenyl) 1,4-diazepane-1-carboxylate?
The IUPAC name of (2,3,6-trimethylphenyl) 1,4-diazepane-1-carboxylate (CID 82302827) is (2,3,6-trimethylphenyl) 1,4-diazepane-1-carboxylate.
What is the SMILES notation for (2,3,6-trimethylphenyl) 1,4-diazepane-1-carboxylate?
The canonical SMILES for (2,3,6-trimethylphenyl) 1,4-diazepane-1-carboxylate is Cc1ccc(C)c(OC(=O)N2CCCNCC2)c1C.
What is the InChIKey of (2,3,6-trimethylphenyl) 1,4-diazepane-1-carboxylate?
The InChIKey is RJUARKSLWOBABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-11-5-6-12(2)14(13(11)3)19-15(18)17-9-4-7-16-8-10-17/h5-6,16H,4,7-10H2,1-3H3.
What are the key properties of (2,3,6-trimethylphenyl) 1,4-diazepane-1-carboxylate?
(2,3,6-trimethylphenyl) 1,4-diazepane-1-carboxylate has a molecular weight of 262.35 g/mol, XLogP of 2.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,6-trimethylphenyl) 1,4-diazepane-1-carboxylate is sourced from PubChem (CID 82302827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).