ethyl 4-[3-(3-methoxypropylamino)-3-oxopropanoyl]piperazine-1-carboxylate

C14H25N3O5 — CID 108943286

IUPACethyl 4-[3-(3-methoxypropylamino)-3-oxopropanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CC(=O)NCCCOC)CC1
InChIInChI=1S/C14H25N3O5/c1-3-22-14(20)17-8-6-16(7-9-17)13(19)11-12(18)15-5-4-10-21-2/h3-11H2,1-2H3,(H,15,18)
InChIKeyKXPAFYMNNMBMEH-UHFFFAOYSA-N
MW315.37 g/mol
LogP-0.17
Rot. Bonds7

About ethyl 4-[3-(3-methoxypropylamino)-3-oxopropanoyl]piperazine-1-carboxylate

ethyl 4-[3-(3-methoxypropylamino)-3-oxopropanoyl]piperazine-1-carboxylate (PubChem CID 108943286) has the molecular formula C14H25N3O5 and a molecular weight of 315.37 g/mol. Its IUPAC name is ethyl 4-[3-(3-methoxypropylamino)-3-oxopropanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(3-methoxypropylamino)-3-oxopropanoyl]piperazine-1-carboxylate
PubChem CID108943286
Molecular FormulaC14H25N3O5
Molecular Weight315.37 g/mol
Exact Mass315.18
IUPAC Nameethyl 4-[3-(3-methoxypropylamino)-3-oxopropanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CC(=O)NCCCOC)CC1
InChIInChI=1S/C14H25N3O5/c1-3-22-14(20)17-8-6-16(7-9-17)13(19)11-12(18)15-5-4-10-21-2/h3-11H2,1-2H3,(H,15,18)
InChIKeyKXPAFYMNNMBMEH-UHFFFAOYSA-N
XLogP-0.17
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[3-(butylamino)-3-oxopropanoyl]piperazine-1-carboxylate
CID 108941411
ethyl 4-[2-(2-methoxyethylamino)acetyl]piperazine-1-carboxylate
CID 71628424
N-(3-methoxypropyl)-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 108943296
ethyl 4-(3-methoxy-3-oxopropanoyl)piperazine-1-carboxylate
CID 94692085
ethyl 4-[3-oxo-3-(propan-2-ylamino)propanoyl]piperazine-1-carboxylate
CID 108940832
ethyl 4-[3-(cyclopropylamino)-3-oxopropanoyl]piperazine-1-carboxylate
CID 108941022
ethyl 4-(3-methoxypropylcarbamoyl)-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-8-carboxylate
CID 46275328
ethyl 4-[3-(butylamino)-3-oxopropyl]piperazine-1-carboxylate
CID 109012229
ethyl 1-[2-(3-methoxypropylamino)-2-oxoethyl]piperidine-4-carboxylate
CID 54837907
2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide
CID 55432469
ethyl 4-[4-(3-methoxypropylamino)-6-methylpyrimidin-2-yl]piperazine-1-carboxylate
CID 112911739
ethyl 4-[[5-(3-methoxypropylcarbamoyl)pyrazin-2-yl]amino]piperidine-1-carboxylate
CID 109276069

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(3-methoxypropylamino)-3-oxopropanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(3-methoxypropylamino)-3-oxopropanoyl]piperazine-1-carboxylate (CID 108943286) is ethyl 4-[3-(3-methoxypropylamino)-3-oxopropanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(3-methoxypropylamino)-3-oxopropanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(3-methoxypropylamino)-3-oxopropanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CC(=O)NCCCOC)CC1.
What is the InChIKey of ethyl 4-[3-(3-methoxypropylamino)-3-oxopropanoyl]piperazine-1-carboxylate?
The InChIKey is KXPAFYMNNMBMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O5/c1-3-22-14(20)17-8-6-16(7-9-17)13(19)11-12(18)15-5-4-10-21-2/h3-11H2,1-2H3,(H,15,18).
What are the key properties of ethyl 4-[3-(3-methoxypropylamino)-3-oxopropanoyl]piperazine-1-carboxylate?
ethyl 4-[3-(3-methoxypropylamino)-3-oxopropanoyl]piperazine-1-carboxylate has a molecular weight of 315.37 g/mol, XLogP of -0.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(3-methoxypropylamino)-3-oxopropanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 108943286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).