ethyl 4-[[2-[(2-chlorophenyl)methyl-methylamino]acetyl]amino]butanoate

C16H23ClN2O3 — CID 86908494

IUPACethyl 4-[[2-[(2-chlorophenyl)methyl-methylamino]acetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)CN(C)Cc1ccccc1Cl
InChIInChI=1S/C16H23ClN2O3/c1-3-22-16(21)9-6-10-18-15(20)12-19(2)11-13-7-4-5-8-14(13)17/h4-5,7-8H,3,6,9-12H2,1-2H3,(H,18,20)
InChIKeyZGUNCDSMFCMILH-UHFFFAOYSA-N
MW326.82 g/mol
LogP2.23
Rot. Bonds9

About ethyl 4-[[2-[(2-chlorophenyl)methyl-methylamino]acetyl]amino]butanoate

ethyl 4-[[2-[(2-chlorophenyl)methyl-methylamino]acetyl]amino]butanoate (PubChem CID 86908494) has the molecular formula C16H23ClN2O3 and a molecular weight of 326.82 g/mol. Its IUPAC name is ethyl 4-[[2-[(2-chlorophenyl)methyl-methylamino]acetyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(2-chlorophenyl)methyl-methylamino]acetyl]amino]butanoate
PubChem CID86908494
Molecular FormulaC16H23ClN2O3
Molecular Weight326.82 g/mol
Exact Mass326.14
IUPAC Nameethyl 4-[[2-[(2-chlorophenyl)methyl-methylamino]acetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)CN(C)Cc1ccccc1Cl
InChIInChI=1S/C16H23ClN2O3/c1-3-22-16(21)9-6-10-18-15(20)12-19(2)11-13-7-4-5-8-14(13)17/h4-5,7-8H,3,6,9-12H2,1-2H3,(H,18,20)
InChIKeyZGUNCDSMFCMILH-UHFFFAOYSA-N
XLogP2.23
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]acetyl]amino]butanoate
CID 86908410
ethyl 4-[[2-[(3-ethoxy-3-oxopropyl)-methylamino]acetyl]amino]butanoate
CID 62012622
pentyl 4-[[2-(2-chlorophenyl)acetyl]amino]butanoate
CID 141143852
N-butyl-2-[methyl-[(2-methylphenyl)methyl]amino]acetamide
CID 78791395
ethyl 2-[[2-[(2-chlorophenyl)methyl-methylamino]acetyl]amino]benzoate
CID 2442863
ethyl 4-[[2-[2-hydroxyethyl(methyl)amino]acetyl]amino]butanoate
CID 60683876
ethyl 2-[[(2-chlorophenyl)methyl-methylcarbamoyl]amino]acetate
CID 47103192
ethyl 4-[2-(2-chlorophenoxy)propanoylamino]butanoate
CID 60739618
2-[(2-chlorophenyl)methyl-methylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 26515600
2-[methyl-[(2-methylphenyl)methyl]amino]-N-propylacetamide
CID 47006716
N-tert-butyl-2-[(2-chlorophenyl)methyl-methylamino]acetamide
CID 8756656
ethyl 7-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate
CID 111175461

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(2-chlorophenyl)methyl-methylamino]acetyl]amino]butanoate?
The IUPAC name of ethyl 4-[[2-[(2-chlorophenyl)methyl-methylamino]acetyl]amino]butanoate (CID 86908494) is ethyl 4-[[2-[(2-chlorophenyl)methyl-methylamino]acetyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[2-[(2-chlorophenyl)methyl-methylamino]acetyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[2-[(2-chlorophenyl)methyl-methylamino]acetyl]amino]butanoate is CCOC(=O)CCCNC(=O)CN(C)Cc1ccccc1Cl.
What is the InChIKey of ethyl 4-[[2-[(2-chlorophenyl)methyl-methylamino]acetyl]amino]butanoate?
The InChIKey is ZGUNCDSMFCMILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O3/c1-3-22-16(21)9-6-10-18-15(20)12-19(2)11-13-7-4-5-8-14(13)17/h4-5,7-8H,3,6,9-12H2,1-2H3,(H,18,20).
What are the key properties of ethyl 4-[[2-[(2-chlorophenyl)methyl-methylamino]acetyl]amino]butanoate?
ethyl 4-[[2-[(2-chlorophenyl)methyl-methylamino]acetyl]amino]butanoate has a molecular weight of 326.82 g/mol, XLogP of 2.23, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(2-chlorophenyl)methyl-methylamino]acetyl]amino]butanoate is sourced from PubChem (CID 86908494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).