ethyl 4-(2,4-dimethylbenzoyl)-1,4-diazepane-1-carboxylate

C17H24N2O3 — CID 110808960

IUPACethyl 4-(2,4-dimethylbenzoyl)-1,4-diazepane-1-carboxylate
SMILESCCOC(=O)N1CCCN(C(=O)c2ccc(C)cc2C)CC1
InChIInChI=1S/C17H24N2O3/c1-4-22-17(21)19-9-5-8-18(10-11-19)16(20)15-7-6-13(2)12-14(15)3/h6-7,12H,4-5,8-11H2,1-3H3
InChIKeyBXCDGZMXFXHNNE-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.61
Rot. Bonds2

About ethyl 4-(2,4-dimethylbenzoyl)-1,4-diazepane-1-carboxylate

ethyl 4-(2,4-dimethylbenzoyl)-1,4-diazepane-1-carboxylate (PubChem CID 110808960) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is ethyl 4-(2,4-dimethylbenzoyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,4-dimethylbenzoyl)-1,4-diazepane-1-carboxylate
PubChem CID110808960
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Nameethyl 4-(2,4-dimethylbenzoyl)-1,4-diazepane-1-carboxylate
SMILESCCOC(=O)N1CCCN(C(=O)c2ccc(C)cc2C)CC1
InChIInChI=1S/C17H24N2O3/c1-4-22-17(21)19-9-5-8-18(10-11-19)16(20)15-7-6-13(2)12-14(15)3/h6-7,12H,4-5,8-11H2,1-3H3
InChIKeyBXCDGZMXFXHNNE-UHFFFAOYSA-N
XLogP2.61
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 ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2,4-dimethylphenyl)-pyrrolidin-1-ylmethanone
CID 925317
ethyl 4-(2-amino-5-methylbenzoyl)piperazine-1-carboxylate
CID 62075004
ethyl 4-(4-ethoxy-2,5-dimethylbenzoyl)-1,4-diazepane-1-carboxylate
CID 110808979
ethyl 4-(2-methylbenzoyl)piperazine-1-carboxylate
CID 969363
(2,4-dimethylphenyl)-(4-methylpiperazin-1-yl)methanone
CID 925313
ethyl 4-(4-methylbenzoyl)piperazine-1-carboxylate
CID 3146125
1-[4-(2,4-dimethylbenzoyl)piperazin-1-yl]butan-1-one
CID 110799984
ethyl (3R)-1-(2,4-dimethylbenzoyl)piperidine-3-carboxylate
CID 81338523
ethyl 4-(2,4-dimethoxybenzoyl)-1,4-diazepane-1-carboxylate
CID 110808976
ethyl 4-(5-chloro-4-ethoxy-2-methylbenzoyl)-1,4-diazepane-1-carboxylate
CID 110808998
(4-amino-2-methylphenyl)-(azetidin-1-yl)methanone
CID 130546505
ethyl 4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798379

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,4-dimethylbenzoyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of ethyl 4-(2,4-dimethylbenzoyl)-1,4-diazepane-1-carboxylate (CID 110808960) is ethyl 4-(2,4-dimethylbenzoyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for ethyl 4-(2,4-dimethylbenzoyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for ethyl 4-(2,4-dimethylbenzoyl)-1,4-diazepane-1-carboxylate is CCOC(=O)N1CCCN(C(=O)c2ccc(C)cc2C)CC1.
What is the InChIKey of ethyl 4-(2,4-dimethylbenzoyl)-1,4-diazepane-1-carboxylate?
The InChIKey is BXCDGZMXFXHNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-4-22-17(21)19-9-5-8-18(10-11-19)16(20)15-7-6-13(2)12-14(15)3/h6-7,12H,4-5,8-11H2,1-3H3.
What are the key properties of ethyl 4-(2,4-dimethylbenzoyl)-1,4-diazepane-1-carboxylate?
ethyl 4-(2,4-dimethylbenzoyl)-1,4-diazepane-1-carboxylate has a molecular weight of 304.39 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,4-dimethylbenzoyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 110808960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).