ethyl 2-imino-3-[4-(2-methoxyphenyl)piperazin-1-yl]propanoate

C16H23N3O3 — CID 173461955

IUPACethyl 2-imino-3-[4-(2-methoxyphenyl)piperazin-1-yl]propanoate
SMILES[H]/N=C(/CN1CCN(c2ccccc2OC)CC1)C(=O)OCC
InChIInChI=1S/C16H23N3O3/c1-3-22-16(20)13(17)12-18-8-10-19(11-9-18)14-6-4-5-7-15(14)21-2/h4-7,17H,3,8-12H2,1-2H3/b17-13-
InChIKeyLSVMUNCJBUPNMZ-LGMDPLHJSA-N
MW305.38 g/mol
LogP1.40
Rot. Bonds6

About ethyl 2-imino-3-[4-(2-methoxyphenyl)piperazin-1-yl]propanoate

ethyl 2-imino-3-[4-(2-methoxyphenyl)piperazin-1-yl]propanoate (PubChem CID 173461955) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is ethyl 2-imino-3-[4-(2-methoxyphenyl)piperazin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-imino-3-[4-(2-methoxyphenyl)piperazin-1-yl]propanoate
PubChem CID173461955
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Nameethyl 2-imino-3-[4-(2-methoxyphenyl)piperazin-1-yl]propanoate
SMILES[H]/N=C(/CN1CCN(c2ccccc2OC)CC1)C(=O)OCC
InChIInChI=1S/C16H23N3O3/c1-3-22-16(20)13(17)12-18-8-10-19(11-9-18)14-6-4-5-7-15(14)21-2/h4-7,17H,3,8-12H2,1-2H3/b17-13-
InChIKeyLSVMUNCJBUPNMZ-LGMDPLHJSA-N
XLogP1.40
TPSA65.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2-methoxyphenyl)piperazin-1-yl]-3,3-dimethylbutan-2-one
CID 4122027
ethyl 4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoacetyl]piperazine-1-carboxylate
CID 108530741
ethyl 2-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-2-oxoacetate
CID 113097878
3-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide
CID 10849160
2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methyl-N-(4-methylcyclohexyl)acetamide
CID 78807930
(E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-phenylbut-2-enoic acid
CID 18954705
1-(4-fluorophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone chloride
CID 53351715
N-(3,5-dimethylphenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide
CID 6457503
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 2364730
N-(4-aminophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide;dihydrochloride
CID 175654262
N-(2-acetamidoethyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide
CID 36845006
(Z)-3-amino-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]acetyl]but-2-enenitrile
CID 166435242

Frequently Asked Questions

What is the IUPAC name of ethyl 2-imino-3-[4-(2-methoxyphenyl)piperazin-1-yl]propanoate?
The IUPAC name of ethyl 2-imino-3-[4-(2-methoxyphenyl)piperazin-1-yl]propanoate (CID 173461955) is ethyl 2-imino-3-[4-(2-methoxyphenyl)piperazin-1-yl]propanoate.
What is the SMILES notation for ethyl 2-imino-3-[4-(2-methoxyphenyl)piperazin-1-yl]propanoate?
The canonical SMILES for ethyl 2-imino-3-[4-(2-methoxyphenyl)piperazin-1-yl]propanoate is [H]/N=C(/CN1CCN(c2ccccc2OC)CC1)C(=O)OCC.
What is the InChIKey of ethyl 2-imino-3-[4-(2-methoxyphenyl)piperazin-1-yl]propanoate?
The InChIKey is LSVMUNCJBUPNMZ-LGMDPLHJSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-3-22-16(20)13(17)12-18-8-10-19(11-9-18)14-6-4-5-7-15(14)21-2/h4-7,17H,3,8-12H2,1-2H3/b17-13-.
What are the key properties of ethyl 2-imino-3-[4-(2-methoxyphenyl)piperazin-1-yl]propanoate?
ethyl 2-imino-3-[4-(2-methoxyphenyl)piperazin-1-yl]propanoate has a molecular weight of 305.38 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-imino-3-[4-(2-methoxyphenyl)piperazin-1-yl]propanoate is sourced from PubChem (CID 173461955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).