ethyl 2-(1,4-diazepan-1-yl)-2-phenylpropanoate

C16H24N2O2 — CID 60992972

IUPACethyl 2-(1,4-diazepan-1-yl)-2-phenylpropanoate
SMILESCCOC(=O)C(C)(c1ccccc1)N1CCCNCC1
InChIInChI=1S/C16H24N2O2/c1-3-20-15(19)16(2,14-8-5-4-6-9-14)18-12-7-10-17-11-13-18/h4-6,8-9,17H,3,7,10-13H2,1-2H3
InChIKeyAGQSLLWFIDZGAH-UHFFFAOYSA-N
MW276.38 g/mol
LogP1.76
Rot. Bonds4

About ethyl 2-(1,4-diazepan-1-yl)-2-phenylpropanoate

ethyl 2-(1,4-diazepan-1-yl)-2-phenylpropanoate (PubChem CID 60992972) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is ethyl 2-(1,4-diazepan-1-yl)-2-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-(1,4-diazepan-1-yl)-2-phenylpropanoate
PubChem CID60992972
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Nameethyl 2-(1,4-diazepan-1-yl)-2-phenylpropanoate
SMILESCCOC(=O)C(C)(c1ccccc1)N1CCCNCC1
InChIInChI=1S/C16H24N2O2/c1-3-20-15(19)16(2,14-8-5-4-6-9-14)18-12-7-10-17-11-13-18/h4-6,8-9,17H,3,7,10-13H2,1-2H3
InChIKeyAGQSLLWFIDZGAH-UHFFFAOYSA-N
XLogP1.76
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-(1,4-diazepan-1-yl)-2-phenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(4-bromophenyl)-2-piperazin-1-ylpropanoate
CID 61002025
ethyl 2-(3-fluorophenyl)-2-piperazin-1-ylpropanoate
CID 61002608
ethyl 2-(2-fluorophenyl)-2-piperazin-1-ylpropanoate
CID 61002272
ethyl 2-(3-bromo-4-fluorophenyl)-2-piperazin-1-ylpropanoate
CID 62915911
2-(4-ethoxyphenyl)-2-piperazin-1-ylpropanamide
CID 60992132
ethyl 2-(1,4-diazepan-1-yl)-3-methoxy-2-methylpropanoate
CID 62536282
ethyl 2-(1,4-diazepan-1-yl)-2,4-dimethylpentanoate
CID 54890908
methyl 2-(1,4-diazepan-1-yl)-3-methyl-2-phenylbutanoate
CID 60994107
2-(1,4-diazepan-1-yl)-2-(2-fluorophenyl)propanamide
CID 54891219
ethyl (2S)-2-amino-2-phenylpropanoate
CID 86615568
methyl 2-(1,4-diazepan-1-yl)-2-pyridin-2-ylpropanoate
CID 54890200
ethyl 2-methyl-2-piperazin-1-ylbutanoate
CID 61001895

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,4-diazepan-1-yl)-2-phenylpropanoate?
The IUPAC name of ethyl 2-(1,4-diazepan-1-yl)-2-phenylpropanoate (CID 60992972) is ethyl 2-(1,4-diazepan-1-yl)-2-phenylpropanoate.
What is the SMILES notation for ethyl 2-(1,4-diazepan-1-yl)-2-phenylpropanoate?
The canonical SMILES for ethyl 2-(1,4-diazepan-1-yl)-2-phenylpropanoate is CCOC(=O)C(C)(c1ccccc1)N1CCCNCC1.
What is the InChIKey of ethyl 2-(1,4-diazepan-1-yl)-2-phenylpropanoate?
The InChIKey is AGQSLLWFIDZGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-3-20-15(19)16(2,14-8-5-4-6-9-14)18-12-7-10-17-11-13-18/h4-6,8-9,17H,3,7,10-13H2,1-2H3.
What are the key properties of ethyl 2-(1,4-diazepan-1-yl)-2-phenylpropanoate?
ethyl 2-(1,4-diazepan-1-yl)-2-phenylpropanoate has a molecular weight of 276.38 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,4-diazepan-1-yl)-2-phenylpropanoate is sourced from PubChem (CID 60992972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).