ethyl 2-(3-azidopropylamino)-2-(3,4-dichlorophenyl)acetate

C13H16Cl2N4O2 — CID 66190326

IUPACethyl 2-(3-azidopropylamino)-2-(3,4-dichlorophenyl)acetate
SMILESCCOC(=O)C(NCCCN=[N+]=[N-])c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H16Cl2N4O2/c1-2-21-13(20)12(17-6-3-7-18-19-16)9-4-5-10(14)11(15)8-9/h4-5,8,12,17H,2-3,6-7H2,1H3
InChIKeyRXRWHCYTNVGFJC-UHFFFAOYSA-N
MW331.20 g/mol
LogP3.89
Rot. Bonds8

About ethyl 2-(3-azidopropylamino)-2-(3,4-dichlorophenyl)acetate

ethyl 2-(3-azidopropylamino)-2-(3,4-dichlorophenyl)acetate (PubChem CID 66190326) has the molecular formula C13H16Cl2N4O2 and a molecular weight of 331.20 g/mol. Its IUPAC name is ethyl 2-(3-azidopropylamino)-2-(3,4-dichlorophenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-azidopropylamino)-2-(3,4-dichlorophenyl)acetate
PubChem CID66190326
Molecular FormulaC13H16Cl2N4O2
Molecular Weight331.20 g/mol
Exact Mass330.07
IUPAC Nameethyl 2-(3-azidopropylamino)-2-(3,4-dichlorophenyl)acetate
SMILESCCOC(=O)C(NCCCN=[N+]=[N-])c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H16Cl2N4O2/c1-2-21-13(20)12(17-6-3-7-18-19-16)9-4-5-10(14)11(15)8-9/h4-5,8,12,17H,2-3,6-7H2,1H3
InChIKeyRXRWHCYTNVGFJC-UHFFFAOYSA-N
XLogP3.89
TPSA87.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze ethyl 2-(3-azidopropylamino)-2-(3,4-dichlorophenyl)acetate 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-(3-azidopropylamino)-2-(4-chloro-3-fluorophenyl)acetate
CID 66190499
2-(2-azidoethylamino)-2-(3,4-dichlorophenyl)acetamide
CID 66189867
ethyl 2-(2-azidoethylamino)-2-(4-propan-2-ylphenyl)acetate
CID 66190428
methyl 2-(3-azidopropylamino)-2-(4-bromo-3-methylphenyl)acetate
CID 66478796
ethyl 2-(3-azidopropylamino)-2-(1-propylpyrazol-4-yl)acetate
CID 103572230
ethyl 2-(3-azidopropylamino)-2-(2,5-dimethylthiophen-3-yl)acetate
CID 66190132
methyl 2-(3-azidopropylamino)-2-(4-fluorophenyl)acetate
CID 66190896
methyl 2-(3-azidopropylamino)-2-(4-methoxyphenyl)acetate
CID 66189115
ethyl 2-(2-azidoethylamino)-2-(2,3-dichlorophenyl)acetate
CID 66190048
ethyl 2-(3,4-dimethylphenyl)-2-(propylamino)acetate
CID 60797038
ethyl 2-(butan-2-ylamino)-2-(3,4-dichlorophenyl)acetate
CID 54908339
2-(3-azidopropylamino)-2-(3-hydroxy-4-methoxyphenyl)acetamide
CID 66167007

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-azidopropylamino)-2-(3,4-dichlorophenyl)acetate?
The IUPAC name of ethyl 2-(3-azidopropylamino)-2-(3,4-dichlorophenyl)acetate (CID 66190326) is ethyl 2-(3-azidopropylamino)-2-(3,4-dichlorophenyl)acetate.
What is the SMILES notation for ethyl 2-(3-azidopropylamino)-2-(3,4-dichlorophenyl)acetate?
The canonical SMILES for ethyl 2-(3-azidopropylamino)-2-(3,4-dichlorophenyl)acetate is CCOC(=O)C(NCCCN=[N+]=[N-])c1ccc(Cl)c(Cl)c1.
What is the InChIKey of ethyl 2-(3-azidopropylamino)-2-(3,4-dichlorophenyl)acetate?
The InChIKey is RXRWHCYTNVGFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N4O2/c1-2-21-13(20)12(17-6-3-7-18-19-16)9-4-5-10(14)11(15)8-9/h4-5,8,12,17H,2-3,6-7H2,1H3.
What are the key properties of ethyl 2-(3-azidopropylamino)-2-(3,4-dichlorophenyl)acetate?
ethyl 2-(3-azidopropylamino)-2-(3,4-dichlorophenyl)acetate has a molecular weight of 331.20 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-azidopropylamino)-2-(3,4-dichlorophenyl)acetate is sourced from PubChem (CID 66190326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).