methyl 4-[2-(3-ethoxypropylamino)acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate

C17H28N2O4 — CID 42670520

IUPACmethyl 4-[2-(3-ethoxypropylamino)acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
SMILESCCOCCCNCC(=O)c1c(C)c(C(=O)OC)n(CC)c1C
InChIInChI=1S/C17H28N2O4/c1-6-19-13(4)15(12(3)16(19)17(21)22-5)14(20)11-18-9-8-10-23-7-2/h18H,6-11H2,1-5H3
InChIKeyZTGBTRHVPUGGQH-UHFFFAOYSA-N
MW324.42 g/mol
LogP2.11
Rot. Bonds10

About methyl 4-[2-(3-ethoxypropylamino)acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate

methyl 4-[2-(3-ethoxypropylamino)acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate (PubChem CID 42670520) has the molecular formula C17H28N2O4 and a molecular weight of 324.42 g/mol. Its IUPAC name is methyl 4-[2-(3-ethoxypropylamino)acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(3-ethoxypropylamino)acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
PubChem CID42670520
Molecular FormulaC17H28N2O4
Molecular Weight324.42 g/mol
Exact Mass324.20
IUPAC Namemethyl 4-[2-(3-ethoxypropylamino)acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
SMILESCCOCCCNCC(=O)c1c(C)c(C(=O)OC)n(CC)c1C
InChIInChI=1S/C17H28N2O4/c1-6-19-13(4)15(12(3)16(19)17(21)22-5)14(20)11-18-9-8-10-23-7-2/h18H,6-11H2,1-5H3
InChIKeyZTGBTRHVPUGGQH-UHFFFAOYSA-N
XLogP2.11
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-ethyl-3,5-dimethyl-4-[2-(propan-2-ylamino)acetyl]pyrrole-2-carboxylate
CID 42666607
ethyl 4-[2-(3-methoxypropylamino)acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42670509
methyl 4-[2-[3-ethoxypropyl-(3-methoxybenzoyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42677864
ethyl 4-[2-[3-ethoxypropyl-(4-methoxybenzoyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42672797
ethyl 4-[2-[benzoyl(3-ethoxypropyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42672799
methyl 4-[2-[(4-chlorobenzoyl)-(3-ethoxypropyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42679485
methyl 4-[(2S)-2-[3-ethoxypropyl-(4-methylphenyl)sulfonylamino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 93145580
methyl 1-ethyl-4-[2-[3-methoxypropyl(propan-2-ylcarbamoyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42677966
methyl 4-[2-[cyclobutanecarbonyl(methyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42677899
methyl 4-[2-[cyclopropanecarbonyl(3-ethoxypropyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677004
methyl 1-ethyl-3,5-dimethyl-4-[2-[3-methylbutyl(propanoyl)amino]acetyl]pyrrole-2-carboxylate
CID 42677871
methyl 1-ethyl-4-[2-[(2-methoxyacetyl)-(2-methylpropyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42666706

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(3-ethoxypropylamino)acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-(3-ethoxypropylamino)acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate (CID 42670520) is methyl 4-[2-(3-ethoxypropylamino)acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-(3-ethoxypropylamino)acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-(3-ethoxypropylamino)acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate is CCOCCCNCC(=O)c1c(C)c(C(=O)OC)n(CC)c1C.
What is the InChIKey of methyl 4-[2-(3-ethoxypropylamino)acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
The InChIKey is ZTGBTRHVPUGGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O4/c1-6-19-13(4)15(12(3)16(19)17(21)22-5)14(20)11-18-9-8-10-23-7-2/h18H,6-11H2,1-5H3.
What are the key properties of methyl 4-[2-(3-ethoxypropylamino)acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
methyl 4-[2-(3-ethoxypropylamino)acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate has a molecular weight of 324.42 g/mol, XLogP of 2.11, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(3-ethoxypropylamino)acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate is sourced from PubChem (CID 42670520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).