methyl 4-[2-(3,4-dimethylphenyl)acetyl]-1,4-diazepane-1-carboxylate

C17H24N2O3 — CID 110808832

IUPACmethyl 4-[2-(3,4-dimethylphenyl)acetyl]-1,4-diazepane-1-carboxylate
SMILESCOC(=O)N1CCCN(C(=O)Cc2ccc(C)c(C)c2)CC1
InChIInChI=1S/C17H24N2O3/c1-13-5-6-15(11-14(13)2)12-16(20)18-7-4-8-19(10-9-18)17(21)22-3/h5-6,11H,4,7-10,12H2,1-3H3
InChIKeyMOWBECJCITWRLN-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.15
Rot. Bonds2

About methyl 4-[2-(3,4-dimethylphenyl)acetyl]-1,4-diazepane-1-carboxylate

methyl 4-[2-(3,4-dimethylphenyl)acetyl]-1,4-diazepane-1-carboxylate (PubChem CID 110808832) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is methyl 4-[2-(3,4-dimethylphenyl)acetyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(3,4-dimethylphenyl)acetyl]-1,4-diazepane-1-carboxylate
PubChem CID110808832
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Namemethyl 4-[2-(3,4-dimethylphenyl)acetyl]-1,4-diazepane-1-carboxylate
SMILESCOC(=O)N1CCCN(C(=O)Cc2ccc(C)c(C)c2)CC1
InChIInChI=1S/C17H24N2O3/c1-13-5-6-15(11-14(13)2)12-16(20)18-7-4-8-19(10-9-18)17(21)22-3/h5-6,11H,4,7-10,12H2,1-3H3
InChIKeyMOWBECJCITWRLN-UHFFFAOYSA-N
XLogP2.15
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[2-(3,4-dimethylphenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one
CID 110806763
1-[4-[2-(3,4-dimethylphenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110799856
2-(3,4-dimethylphenyl)-1-(4-ethylsulfonyl-1,4-diazepan-1-yl)ethanone
CID 110810141
methyl 4-[2-(4-methylsulfanylphenyl)acetyl]-1,4-diazepane-1-carboxylate
CID 110808896
1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-2-(3,4-dimethylphenyl)ethanone
CID 63394276
ethyl 4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate
CID 110808927
methyl 4-[2-(4-phenoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate
CID 110808860
1-[4-[2-(4-methoxy-3-methylphenyl)acetyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 110807403
methyl 4-[2-(4-fluorophenyl)acetyl]piperazine-1-carboxylate
CID 110365716
2-(3,4-dimethylphenyl)-1-(4-propylsulfonyl-1,4-diazepan-1-yl)ethanone
CID 110810266
2-(3,4-dimethylphenyl)-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 110808116
methyl 4-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)acetyl]-1,4-diazepane-1-carboxylate
CID 110808899

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(3,4-dimethylphenyl)acetyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of methyl 4-[2-(3,4-dimethylphenyl)acetyl]-1,4-diazepane-1-carboxylate (CID 110808832) is methyl 4-[2-(3,4-dimethylphenyl)acetyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for methyl 4-[2-(3,4-dimethylphenyl)acetyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for methyl 4-[2-(3,4-dimethylphenyl)acetyl]-1,4-diazepane-1-carboxylate is COC(=O)N1CCCN(C(=O)Cc2ccc(C)c(C)c2)CC1.
What is the InChIKey of methyl 4-[2-(3,4-dimethylphenyl)acetyl]-1,4-diazepane-1-carboxylate?
The InChIKey is MOWBECJCITWRLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-13-5-6-15(11-14(13)2)12-16(20)18-7-4-8-19(10-9-18)17(21)22-3/h5-6,11H,4,7-10,12H2,1-3H3.
What are the key properties of methyl 4-[2-(3,4-dimethylphenyl)acetyl]-1,4-diazepane-1-carboxylate?
methyl 4-[2-(3,4-dimethylphenyl)acetyl]-1,4-diazepane-1-carboxylate has a molecular weight of 304.39 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(3,4-dimethylphenyl)acetyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 110808832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).