ethyl 4-(4-phenoxybenzoyl)-1,4-diazepane-1-carboxylate

C21H24N2O4 — CID 110808983

IUPACethyl 4-(4-phenoxybenzoyl)-1,4-diazepane-1-carboxylate
SMILESCCOC(=O)N1CCCN(C(=O)c2ccc(Oc3ccccc3)cc2)CC1
InChIInChI=1S/C21H24N2O4/c1-2-26-21(25)23-14-6-13-22(15-16-23)20(24)17-9-11-19(12-10-17)27-18-7-4-3-5-8-18/h3-5,7-12H,2,6,13-16H2,1H3
InChIKeyVHUBSHVYNUQVHJ-UHFFFAOYSA-N
MW368.43 g/mol
LogP3.78
Rot. Bonds4

About ethyl 4-(4-phenoxybenzoyl)-1,4-diazepane-1-carboxylate

ethyl 4-(4-phenoxybenzoyl)-1,4-diazepane-1-carboxylate (PubChem CID 110808983) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is ethyl 4-(4-phenoxybenzoyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-phenoxybenzoyl)-1,4-diazepane-1-carboxylate
PubChem CID110808983
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Nameethyl 4-(4-phenoxybenzoyl)-1,4-diazepane-1-carboxylate
SMILESCCOC(=O)N1CCCN(C(=O)c2ccc(Oc3ccccc3)cc2)CC1
InChIInChI=1S/C21H24N2O4/c1-2-26-21(25)23-14-6-13-22(15-16-23)20(24)17-9-11-19(12-10-17)27-18-7-4-3-5-8-18/h3-5,7-12H,2,6,13-16H2,1H3
InChIKeyVHUBSHVYNUQVHJ-UHFFFAOYSA-N
XLogP3.78
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(4-phenoxybenzoyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 36615147
1-[4-(4-phenoxybenzoyl)-1,4-diazepan-1-yl]ethanone
CID 39980027
ethyl 4-benzoylpiperazine-1-carboxylate
CID 3273572
(4-phenoxyphenyl)-piperidin-1-ylmethanone
CID 112759363
ethyl 4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798379
ethyl 4-[4-(phenoxymethyl)benzoyl]piperazine-1-carboxylate
CID 6457055
ethyl 4-(4-tert-butylbenzoyl)-1,4-diazepane-1-carboxylate
CID 110798584
ethyl 4-(4-methylbenzoyl)piperazine-1-carboxylate
CID 3146125
benzyl 4-(4-ethoxycarbonyloxybenzoyl)piperazine-1-carboxylate
CID 108567593
ethyl 4-[4-(2-phenylsulfanylethoxy)benzoyl]piperazine-1-carboxylate
CID 38002375
2-[4-(4-phenoxybenzoyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 8893050
(4-phenoxyphenyl)-[4-(pyridine-4-carbonyl)piperazin-1-yl]methanone
CID 71944089

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-phenoxybenzoyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of ethyl 4-(4-phenoxybenzoyl)-1,4-diazepane-1-carboxylate (CID 110808983) is ethyl 4-(4-phenoxybenzoyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for ethyl 4-(4-phenoxybenzoyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for ethyl 4-(4-phenoxybenzoyl)-1,4-diazepane-1-carboxylate is CCOC(=O)N1CCCN(C(=O)c2ccc(Oc3ccccc3)cc2)CC1.
What is the InChIKey of ethyl 4-(4-phenoxybenzoyl)-1,4-diazepane-1-carboxylate?
The InChIKey is VHUBSHVYNUQVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-2-26-21(25)23-14-6-13-22(15-16-23)20(24)17-9-11-19(12-10-17)27-18-7-4-3-5-8-18/h3-5,7-12H,2,6,13-16H2,1H3.
What are the key properties of ethyl 4-(4-phenoxybenzoyl)-1,4-diazepane-1-carboxylate?
ethyl 4-(4-phenoxybenzoyl)-1,4-diazepane-1-carboxylate has a molecular weight of 368.43 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-phenoxybenzoyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 110808983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).