ethyl 4-(4-tert-butylbenzoyl)-1,4-diazepane-1-carboxylate

C19H28N2O3 — CID 110798584

IUPACethyl 4-(4-tert-butylbenzoyl)-1,4-diazepane-1-carboxylate
SMILESCCOC(=O)N1CCCN(C(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C19H28N2O3/c1-5-24-18(23)21-12-6-11-20(13-14-21)17(22)15-7-9-16(10-8-15)19(2,3)4/h7-10H,5-6,11-14H2,1-4H3
InChIKeyZKYMMUGNNQSDMQ-UHFFFAOYSA-N
MW332.44 g/mol
LogP3.29
Rot. Bonds2

About ethyl 4-(4-tert-butylbenzoyl)-1,4-diazepane-1-carboxylate

ethyl 4-(4-tert-butylbenzoyl)-1,4-diazepane-1-carboxylate (PubChem CID 110798584) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is ethyl 4-(4-tert-butylbenzoyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-tert-butylbenzoyl)-1,4-diazepane-1-carboxylate
PubChem CID110798584
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Nameethyl 4-(4-tert-butylbenzoyl)-1,4-diazepane-1-carboxylate
SMILESCCOC(=O)N1CCCN(C(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C19H28N2O3/c1-5-24-18(23)21-12-6-11-20(13-14-21)17(22)15-7-9-16(10-8-15)19(2,3)4/h7-10H,5-6,11-14H2,1-4H3
InChIKeyZKYMMUGNNQSDMQ-UHFFFAOYSA-N
XLogP3.29
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798379
ethyl 4-(4-methylbenzoyl)piperazine-1-carboxylate
CID 3146125
[4-(4-tert-butylbenzoyl)piperazin-1-yl]-(4-tert-butylphenyl)methanone
CID 1241593
ethyl 4-(4-phenoxybenzoyl)-1,4-diazepane-1-carboxylate
CID 110808983
ethyl 4-benzoylpiperazine-1-carboxylate
CID 3273572
ethyl 4-(3-tert-butyl-4-hydroxybenzoyl)piperazine-1-carboxylate
CID 59382289
ethyl 4-(2,3-dihydro-1H-indene-5-carbonyl)-1,4-diazepane-1-carboxylate
CID 110808962
ethyl 4-[4-(dimethylamino)benzoyl]piperazine-1-carboxylate
CID 35508651
ethyl 4-(4-methylsulfanylbenzoyl)piperazine-1-carboxylate
CID 78791438
ethyl 1-(4-tert-butylbenzoyl)piperidine-3-carboxylate
CID 3436669
1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]ethanone
CID 78783485
ethyl 4-[4-(methoxymethyl)benzoyl]piperazine-1-carboxylate
CID 9173331

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-tert-butylbenzoyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of ethyl 4-(4-tert-butylbenzoyl)-1,4-diazepane-1-carboxylate (CID 110798584) is ethyl 4-(4-tert-butylbenzoyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for ethyl 4-(4-tert-butylbenzoyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for ethyl 4-(4-tert-butylbenzoyl)-1,4-diazepane-1-carboxylate is CCOC(=O)N1CCCN(C(=O)c2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of ethyl 4-(4-tert-butylbenzoyl)-1,4-diazepane-1-carboxylate?
The InChIKey is ZKYMMUGNNQSDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-5-24-18(23)21-12-6-11-20(13-14-21)17(22)15-7-9-16(10-8-15)19(2,3)4/h7-10H,5-6,11-14H2,1-4H3.
What are the key properties of ethyl 4-(4-tert-butylbenzoyl)-1,4-diazepane-1-carboxylate?
ethyl 4-(4-tert-butylbenzoyl)-1,4-diazepane-1-carboxylate has a molecular weight of 332.44 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-tert-butylbenzoyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 110798584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).