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

C16H24N2O5 — CID 91448693

IUPAC(2,4,6-trimethoxyphenyl)methyl 1,4-diazepane-1-carboxylate
SMILESCOc1cc(OC)c(COC(=O)N2CCCNCC2)c(OC)c1
InChIInChI=1S/C16H24N2O5/c1-20-12-9-14(21-2)13(15(10-12)22-3)11-23-16(19)18-7-4-5-17-6-8-18/h9-10,17H,4-8,11H2,1-3H3
InChIKeyIJQMLEAMCFVJPH-UHFFFAOYSA-N
MW324.38 g/mol
LogP1.64
Rot. Bonds5

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

(2,4,6-trimethoxyphenyl)methyl 1,4-diazepane-1-carboxylate (PubChem CID 91448693) has the molecular formula C16H24N2O5 and a molecular weight of 324.38 g/mol. Its IUPAC name is (2,4,6-trimethoxyphenyl)methyl 1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Name(2,4,6-trimethoxyphenyl)methyl 1,4-diazepane-1-carboxylate
PubChem CID91448693
Molecular FormulaC16H24N2O5
Molecular Weight324.38 g/mol
Exact Mass324.17
IUPAC Name(2,4,6-trimethoxyphenyl)methyl 1,4-diazepane-1-carboxylate
SMILESCOc1cc(OC)c(COC(=O)N2CCCNCC2)c(OC)c1
InChIInChI=1S/C16H24N2O5/c1-20-12-9-14(21-2)13(15(10-12)22-3)11-23-16(19)18-7-4-5-17-6-8-18/h9-10,17H,4-8,11H2,1-3H3
InChIKeyIJQMLEAMCFVJPH-UHFFFAOYSA-N
XLogP1.64
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3,5-dimethoxyphenyl)methyl piperazine-1-carboxylate
CID 66720576
(2,4,6-trimethylphenyl)methyl 1,4-diazepane-1-carboxylate
CID 90924240
(3-methoxyphenyl)methyl piperazine-1-carboxylate
CID 69142530
ethane;ethyl 1,4-diazepane-1-carboxylate
CID 143666787
(2,3,6-trifluorophenyl)methyl 4-[(2,4,6-trimethoxyphenyl)methyl]piperazine-1-carboxylate
CID 6735891
furan-2-ylmethyl 1,4-diazepane-1-carboxylate
CID 82287342
[4-(trifluoromethoxy)phenyl]methyl 1,4-diazepane-1-carboxylate
CID 91165580
(4-hydroxyphenyl)methyl piperazine-1-carboxylate
CID 141088102
(3,4-dimethylphenyl) 1,4-diazepane-1-carboxylate
CID 82296475
3-(3-amino-4-methoxyphenyl)-1-(1,4-diazepan-1-yl)propan-1-one
CID 82153341
1,4-diazepan-1-yl-(2-methoxy-5-methylphenyl)methanone
CID 62504199
1,4-diazepan-1-yl-(2,5-dimethoxy-4-methylphenyl)methanone
CID 95482231

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethoxyphenyl)methyl 1,4-diazepane-1-carboxylate?
The IUPAC name of (2,4,6-trimethoxyphenyl)methyl 1,4-diazepane-1-carboxylate (CID 91448693) is (2,4,6-trimethoxyphenyl)methyl 1,4-diazepane-1-carboxylate.
What is the SMILES notation for (2,4,6-trimethoxyphenyl)methyl 1,4-diazepane-1-carboxylate?
The canonical SMILES for (2,4,6-trimethoxyphenyl)methyl 1,4-diazepane-1-carboxylate is COc1cc(OC)c(COC(=O)N2CCCNCC2)c(OC)c1.
What is the InChIKey of (2,4,6-trimethoxyphenyl)methyl 1,4-diazepane-1-carboxylate?
The InChIKey is IJQMLEAMCFVJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O5/c1-20-12-9-14(21-2)13(15(10-12)22-3)11-23-16(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-trimethoxyphenyl)methyl 1,4-diazepane-1-carboxylate?
(2,4,6-trimethoxyphenyl)methyl 1,4-diazepane-1-carboxylate has a molecular weight of 324.38 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethoxyphenyl)methyl 1,4-diazepane-1-carboxylate is sourced from PubChem (CID 91448693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).