ethyl [4-[4-[3-(3-methoxyphenyl)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] carbonate

C25H30N2O6 — CID 108929726

IUPACethyl [4-[4-[3-(3-methoxyphenyl)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)N2CCCN(C(=O)CCc3cccc(OC)c3)CC2)cc1
InChIInChI=1S/C25H30N2O6/c1-3-32-25(30)33-21-11-9-20(10-12-21)24(29)27-15-5-14-26(16-17-27)23(28)13-8-19-6-4-7-22(18-19)31-2/h4,6-7,9-12,18H,3,5,8,13-17H2,1-2H3
InChIKeyUDQPMDJQWRDDET-UHFFFAOYSA-N
MW454.52 g/mol
LogP3.54
Rot. Bonds7

About ethyl [4-[4-[3-(3-methoxyphenyl)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] carbonate

ethyl [4-[4-[3-(3-methoxyphenyl)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] carbonate (PubChem CID 108929726) has the molecular formula C25H30N2O6 and a molecular weight of 454.52 g/mol. Its IUPAC name is ethyl [4-[4-[3-(3-methoxyphenyl)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] carbonate.

Molecular Properties

Compound Nameethyl [4-[4-[3-(3-methoxyphenyl)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] carbonate
PubChem CID108929726
Molecular FormulaC25H30N2O6
Molecular Weight454.52 g/mol
Exact Mass454.21
IUPAC Nameethyl [4-[4-[3-(3-methoxyphenyl)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)N2CCCN(C(=O)CCc3cccc(OC)c3)CC2)cc1
InChIInChI=1S/C25H30N2O6/c1-3-32-25(30)33-21-11-9-20(10-12-21)24(29)27-15-5-14-26(16-17-27)23(28)13-8-19-6-4-7-22(18-19)31-2/h4,6-7,9-12,18H,3,5,8,13-17H2,1-2H3
InChIKeyUDQPMDJQWRDDET-UHFFFAOYSA-N
XLogP3.54
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

ethyl [4-[4-[3-(3-methoxyphenyl)propanoyl]piperazine-1-carbonyl]phenyl] carbonate
CID 108929592
[4-[4-[3-(4-bromophenyl)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate
CID 108929732
[4-[4-[3-(4-ethoxy-3-methoxyphenyl)propanoyl]piperazine-1-carbonyl]phenyl] ethyl carbonate
CID 108929571
3-(3-methoxyphenyl)-1-(4-propanoyl-1,4-diazepan-1-yl)propan-1-one
CID 110796477
1-[4-[3-(3-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]butan-1-one
CID 110796689
1-(4-acetyl-1,4-diazepan-1-yl)-3-(3-methoxyphenyl)propan-1-one
CID 110738740
ethyl [4-[4-(2-methoxyacetyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate
CID 108543613
ethyl [4-[4-(2-phenylacetyl)piperazine-1-carbonyl]phenyl] carbonate
CID 108533298
ethyl [4-[4-[3-(2-fluorophenyl)propanoyl]piperazine-1-carbonyl]phenyl] carbonate
CID 108929588
1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-3-(3-methoxyphenyl)propan-1-one
CID 110799357
ethyl [4-[4-(4-phenoxybutanoyl)piperazine-1-carbonyl]phenyl] carbonate
CID 108533307
[4-[4-(4-bromobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate
CID 108929646

Frequently Asked Questions

What is the IUPAC name of ethyl [4-[4-[3-(3-methoxyphenyl)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] carbonate?
The IUPAC name of ethyl [4-[4-[3-(3-methoxyphenyl)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] carbonate (CID 108929726) is ethyl [4-[4-[3-(3-methoxyphenyl)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] carbonate.
What is the SMILES notation for ethyl [4-[4-[3-(3-methoxyphenyl)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] carbonate?
The canonical SMILES for ethyl [4-[4-[3-(3-methoxyphenyl)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] carbonate is CCOC(=O)Oc1ccc(C(=O)N2CCCN(C(=O)CCc3cccc(OC)c3)CC2)cc1.
What is the InChIKey of ethyl [4-[4-[3-(3-methoxyphenyl)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] carbonate?
The InChIKey is UDQPMDJQWRDDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O6/c1-3-32-25(30)33-21-11-9-20(10-12-21)24(29)27-15-5-14-26(16-17-27)23(28)13-8-19-6-4-7-22(18-19)31-2/h4,6-7,9-12,18H,3,5,8,13-17H2,1-2H3.
What are the key properties of ethyl [4-[4-[3-(3-methoxyphenyl)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] carbonate?
ethyl [4-[4-[3-(3-methoxyphenyl)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] carbonate has a molecular weight of 454.52 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [4-[4-[3-(3-methoxyphenyl)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] carbonate is sourced from PubChem (CID 108929726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).