(3,4-dimethylphenyl) 1,4-diazepane-1-carboxylate

C14H20N2O2 — CID 82296475

IUPAC(3,4-dimethylphenyl) 1,4-diazepane-1-carboxylate
SMILESCc1ccc(OC(=O)N2CCCNCC2)cc1C
InChIInChI=1S/C14H20N2O2/c1-11-4-5-13(10-12(11)2)18-14(17)16-8-3-6-15-7-9-16/h4-5,10,15H,3,6-9H2,1-2H3
InChIKeyAIMORIUJFDWNSY-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.10
Rot. Bonds1

About (3,4-dimethylphenyl) 1,4-diazepane-1-carboxylate

(3,4-dimethylphenyl) 1,4-diazepane-1-carboxylate (PubChem CID 82296475) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is (3,4-dimethylphenyl) 1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Name(3,4-dimethylphenyl) 1,4-diazepane-1-carboxylate
PubChem CID82296475
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name(3,4-dimethylphenyl) 1,4-diazepane-1-carboxylate
SMILESCc1ccc(OC(=O)N2CCCNCC2)cc1C
InChIInChI=1S/C14H20N2O2/c1-11-4-5-13(10-12(11)2)18-14(17)16-8-3-6-15-7-9-16/h4-5,10,15H,3,6-9H2,1-2H3
InChIKeyAIMORIUJFDWNSY-UHFFFAOYSA-N
XLogP2.10
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2,3,6-trimethylphenyl) 1,4-diazepane-1-carboxylate
CID 82302827
(4-ethoxyphenyl) 1,4-diazepane-1-carboxylate
CID 82303735
(4-butanoylphenyl) 1,4-diazepane-1-carboxylate
CID 123580581
(3,4-dimethylphenyl) 3-oxopiperidine-1-carboxylate
CID 116819331
2-(3,4-dimethylphenoxy)-1-piperazin-1-ylpropan-1-one
CID 24695297
3-(3,4-dimethylphenoxy)-1-piperazin-1-ylpropan-1-one
CID 39257182
1,4-diazepan-1-yl-(2,5-dimethylphenyl)methanone
CID 18071803
(2,4,6-trimethylphenyl)methyl 1,4-diazepane-1-carboxylate
CID 90924240
(4-chloro-2-methylphenyl) piperazine-1-carboxylate
CID 82298956
(2-ethoxyphenyl) 1,4-diazepane-1-carboxylate
CID 82303733
ethane;ethyl 1,4-diazepane-1-carboxylate
CID 143666787
(2,4,6-trimethoxyphenyl)methyl 1,4-diazepane-1-carboxylate
CID 91448693

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl) 1,4-diazepane-1-carboxylate?
The IUPAC name of (3,4-dimethylphenyl) 1,4-diazepane-1-carboxylate (CID 82296475) is (3,4-dimethylphenyl) 1,4-diazepane-1-carboxylate.
What is the SMILES notation for (3,4-dimethylphenyl) 1,4-diazepane-1-carboxylate?
The canonical SMILES for (3,4-dimethylphenyl) 1,4-diazepane-1-carboxylate is Cc1ccc(OC(=O)N2CCCNCC2)cc1C.
What is the InChIKey of (3,4-dimethylphenyl) 1,4-diazepane-1-carboxylate?
The InChIKey is AIMORIUJFDWNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-11-4-5-13(10-12(11)2)18-14(17)16-8-3-6-15-7-9-16/h4-5,10,15H,3,6-9H2,1-2H3.
What are the key properties of (3,4-dimethylphenyl) 1,4-diazepane-1-carboxylate?
(3,4-dimethylphenyl) 1,4-diazepane-1-carboxylate has a molecular weight of 248.33 g/mol, XLogP of 2.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl) 1,4-diazepane-1-carboxylate is sourced from PubChem (CID 82296475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).