methyl 2-[4-(dimethylamino)phenyl]-2-piperazin-1-ylpropanoate

C16H25N3O2 — CID 61002598

IUPACmethyl 2-[4-(dimethylamino)phenyl]-2-piperazin-1-ylpropanoate
SMILESCOC(=O)C(C)(c1ccc(N(C)C)cc1)N1CCNCC1
InChIInChI=1S/C16H25N3O2/c1-16(15(20)21-4,19-11-9-17-10-12-19)13-5-7-14(8-6-13)18(2)3/h5-8,17H,9-12H2,1-4H3
InChIKeyNNDSMOFADQEWPJ-UHFFFAOYSA-N
MW291.40 g/mol
LogP1.05
Rot. Bonds4

About methyl 2-[4-(dimethylamino)phenyl]-2-piperazin-1-ylpropanoate

methyl 2-[4-(dimethylamino)phenyl]-2-piperazin-1-ylpropanoate (PubChem CID 61002598) has the molecular formula C16H25N3O2 and a molecular weight of 291.40 g/mol. Its IUPAC name is methyl 2-[4-(dimethylamino)phenyl]-2-piperazin-1-ylpropanoate.

Molecular Properties

Compound Namemethyl 2-[4-(dimethylamino)phenyl]-2-piperazin-1-ylpropanoate
PubChem CID61002598
Molecular FormulaC16H25N3O2
Molecular Weight291.40 g/mol
Exact Mass291.19
IUPAC Namemethyl 2-[4-(dimethylamino)phenyl]-2-piperazin-1-ylpropanoate
SMILESCOC(=O)C(C)(c1ccc(N(C)C)cc1)N1CCNCC1
InChIInChI=1S/C16H25N3O2/c1-16(15(20)21-4,19-11-9-17-10-12-19)13-5-7-14(8-6-13)18(2)3/h5-8,17H,9-12H2,1-4H3
InChIKeyNNDSMOFADQEWPJ-UHFFFAOYSA-N
XLogP1.05
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze methyl 2-[4-(dimethylamino)phenyl]-2-piperazin-1-ylpropanoate 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

methyl 2-(2-chlorophenyl)-2-piperazin-1-ylpropanoate
CID 54895358
2-[4-(dimethylamino)phenyl]-2-piperidin-1-ylpropanoic acid
CID 60965033
ethyl 2-(4-bromophenyl)-2-piperazin-1-ylpropanoate
CID 61002025
2-[4-(dimethylamino)phenyl]-2-piperazin-1-ylpropanenitrile
CID 54880641
methyl 2-[4-(dimethylamino)phenyl]-2-(methylamino)propanoate
CID 54880686
dimethyl 2-[4-(dimethylamino)phenyl]-2-hydroxypropanedioate
CID 2750049
2-piperazin-1-yl-2-[4-(trifluoromethyl)phenyl]propanoic acid
CID 22435906
2-(4-ethoxyphenyl)-2-piperazin-1-ylpropanamide
CID 60992132
methyl 2-(1,4-diazepan-1-yl)-2-pyridin-2-ylpropanoate
CID 54890200
ethyl 2-(1,4-diazepan-1-yl)-2-phenylpropanoate
CID 60992972
methyl 2-(4-methylphenyl)-2-piperazin-1-ylbutanoate
CID 61001766
2-(4-hydroxy-3-methoxyphenyl)-2-piperazin-1-ylpropanamide
CID 60992391

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(dimethylamino)phenyl]-2-piperazin-1-ylpropanoate?
The IUPAC name of methyl 2-[4-(dimethylamino)phenyl]-2-piperazin-1-ylpropanoate (CID 61002598) is methyl 2-[4-(dimethylamino)phenyl]-2-piperazin-1-ylpropanoate.
What is the SMILES notation for methyl 2-[4-(dimethylamino)phenyl]-2-piperazin-1-ylpropanoate?
The canonical SMILES for methyl 2-[4-(dimethylamino)phenyl]-2-piperazin-1-ylpropanoate is COC(=O)C(C)(c1ccc(N(C)C)cc1)N1CCNCC1.
What is the InChIKey of methyl 2-[4-(dimethylamino)phenyl]-2-piperazin-1-ylpropanoate?
The InChIKey is NNDSMOFADQEWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-16(15(20)21-4,19-11-9-17-10-12-19)13-5-7-14(8-6-13)18(2)3/h5-8,17H,9-12H2,1-4H3.
What are the key properties of methyl 2-[4-(dimethylamino)phenyl]-2-piperazin-1-ylpropanoate?
methyl 2-[4-(dimethylamino)phenyl]-2-piperazin-1-ylpropanoate has a molecular weight of 291.40 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(dimethylamino)phenyl]-2-piperazin-1-ylpropanoate is sourced from PubChem (CID 61002598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).