4-chloro-N-[3-[2-methoxyethyl(methyl)amino]propyl]-1H-pyrrole-2-carboxamide

C12H20ClN3O2 — CID 47187724

IUPAC4-chloro-N-[3-[2-methoxyethyl(methyl)amino]propyl]-1H-pyrrole-2-carboxamide
SMILESCOCCN(C)CCCNC(=O)c1cc(Cl)c[nH]1
InChIInChI=1S/C12H20ClN3O2/c1-16(6-7-18-2)5-3-4-14-12(17)11-8-10(13)9-15-11/h8-9,15H,3-7H2,1-2H3,(H,14,17)
InChIKeyOBRPJACJXOXJAM-UHFFFAOYSA-N
MW273.76 g/mol
LogP1.37
Rot. Bonds8

About 4-chloro-N-[3-[2-methoxyethyl(methyl)amino]propyl]-1H-pyrrole-2-carboxamide

4-chloro-N-[3-[2-methoxyethyl(methyl)amino]propyl]-1H-pyrrole-2-carboxamide (PubChem CID 47187724) has the molecular formula C12H20ClN3O2 and a molecular weight of 273.76 g/mol. Its IUPAC name is 4-chloro-N-[3-[2-methoxyethyl(methyl)amino]propyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[3-[2-methoxyethyl(methyl)amino]propyl]-1H-pyrrole-2-carboxamide
PubChem CID47187724
Molecular FormulaC12H20ClN3O2
Molecular Weight273.76 g/mol
Exact Mass273.12
IUPAC Name4-chloro-N-[3-[2-methoxyethyl(methyl)amino]propyl]-1H-pyrrole-2-carboxamide
SMILESCOCCN(C)CCCNC(=O)c1cc(Cl)c[nH]1
InChIInChI=1S/C12H20ClN3O2/c1-16(6-7-18-2)5-3-4-14-12(17)11-8-10(13)9-15-11/h8-9,15H,3-7H2,1-2H3,(H,14,17)
InChIKeyOBRPJACJXOXJAM-UHFFFAOYSA-N
XLogP1.37
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.76
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-[2-methoxyethyl(methyl)amino]propyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-chloro-N-[3-[2-methoxyethyl(methyl)amino]propyl]-1H-pyrrole-2-carboxamide (CID 47187724) is 4-chloro-N-[3-[2-methoxyethyl(methyl)amino]propyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-chloro-N-[3-[2-methoxyethyl(methyl)amino]propyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-chloro-N-[3-[2-methoxyethyl(methyl)amino]propyl]-1H-pyrrole-2-carboxamide is COCCN(C)CCCNC(=O)c1cc(Cl)c[nH]1.
What is the InChIKey of 4-chloro-N-[3-[2-methoxyethyl(methyl)amino]propyl]-1H-pyrrole-2-carboxamide?
The InChIKey is OBRPJACJXOXJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O2/c1-16(6-7-18-2)5-3-4-14-12(17)11-8-10(13)9-15-11/h8-9,15H,3-7H2,1-2H3,(H,14,17).
What are the key properties of 4-chloro-N-[3-[2-methoxyethyl(methyl)amino]propyl]-1H-pyrrole-2-carboxamide?
4-chloro-N-[3-[2-methoxyethyl(methyl)amino]propyl]-1H-pyrrole-2-carboxamide has a molecular weight of 273.76 g/mol, XLogP of 1.37, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-[2-methoxyethyl(methyl)amino]propyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 47187724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).