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

C17H24N2O3 — CID 110808728

IUPACmethyl 4-(2,4,6-trimethylbenzoyl)-1,4-diazepane-1-carboxylate
SMILESCOC(=O)N1CCCN(C(=O)c2c(C)cc(C)cc2C)CC1
InChIInChI=1S/C17H24N2O3/c1-12-10-13(2)15(14(3)11-12)16(20)18-6-5-7-19(9-8-18)17(21)22-4/h10-11H,5-9H2,1-4H3
InChIKeyXIGJBKZICFEUSJ-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.53
Rot. Bonds1

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

methyl 4-(2,4,6-trimethylbenzoyl)-1,4-diazepane-1-carboxylate (PubChem CID 110808728) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is methyl 4-(2,4,6-trimethylbenzoyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2,4,6-trimethylbenzoyl)-1,4-diazepane-1-carboxylate
PubChem CID110808728
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Namemethyl 4-(2,4,6-trimethylbenzoyl)-1,4-diazepane-1-carboxylate
SMILESCOC(=O)N1CCCN(C(=O)c2c(C)cc(C)cc2C)CC1
InChIInChI=1S/C17H24N2O3/c1-12-10-13(2)15(14(3)11-12)16(20)18-6-5-7-19(9-8-18)17(21)22-4/h10-11H,5-9H2,1-4H3
InChIKeyXIGJBKZICFEUSJ-UHFFFAOYSA-N
XLogP2.53
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(2,4,6-trimethylbenzoyl)piperazine-1-carboxylate
CID 110803264
2-methyl-1-[4-(2,4,6-trimethylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 110806225
methyl 4-(2,4,6-trimethylphenyl)piperazine-1-carboxylate
CID 113076313
methyl 4-(2,6-dichlorobenzoyl)-1,4-diazepane-1-carboxylate
CID 71982036
2-methyl-1-[4-(2,4,6-trimethylbenzoyl)piperazin-1-yl]propan-1-one
CID 110800217
methyl 4-[(2,4,6-trimethylphenyl)methyl]piperazine-1-carboxylate
CID 48558731
methyl 4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepane-1-carboxylate
CID 110645755
methyl 4-(pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate
CID 84549542
methyl 4-(2,6-dimethoxybenzoyl)piperazine-1-carboxylate
CID 110818263
phenyl 4-(2-methoxy-4,6-dimethylbenzoyl)piperazine-1-carboxylate
CID 110803586
N-cyclopropyl-2-[4-(2,4,6-trimethylbenzoyl)piperazin-1-yl]acetamide
CID 146085050
[4-(ethylaminomethyl)piperidin-1-yl]-(2,4,6-trimethylphenyl)methanone
CID 80550728

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,4,6-trimethylbenzoyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of methyl 4-(2,4,6-trimethylbenzoyl)-1,4-diazepane-1-carboxylate (CID 110808728) is methyl 4-(2,4,6-trimethylbenzoyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for methyl 4-(2,4,6-trimethylbenzoyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for methyl 4-(2,4,6-trimethylbenzoyl)-1,4-diazepane-1-carboxylate is COC(=O)N1CCCN(C(=O)c2c(C)cc(C)cc2C)CC1.
What is the InChIKey of methyl 4-(2,4,6-trimethylbenzoyl)-1,4-diazepane-1-carboxylate?
The InChIKey is XIGJBKZICFEUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-12-10-13(2)15(14(3)11-12)16(20)18-6-5-7-19(9-8-18)17(21)22-4/h10-11H,5-9H2,1-4H3.
What are the key properties of methyl 4-(2,4,6-trimethylbenzoyl)-1,4-diazepane-1-carboxylate?
methyl 4-(2,4,6-trimethylbenzoyl)-1,4-diazepane-1-carboxylate has a molecular weight of 304.39 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,4,6-trimethylbenzoyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 110808728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).