4,5-dichloro-N-(2-ethyl-2-hydroxybutyl)-1-methylpyrrole-2-carboxamide

C12H18Cl2N2O2 — CID 65112242

IUPAC4,5-dichloro-N-(2-ethyl-2-hydroxybutyl)-1-methylpyrrole-2-carboxamide
SMILESCCC(O)(CC)CNC(=O)c1cc(Cl)c(Cl)n1C
InChIInChI=1S/C12H18Cl2N2O2/c1-4-12(18,5-2)7-15-11(17)9-6-8(13)10(14)16(9)3/h6,18H,4-5,7H2,1-3H3,(H,15,17)
InChIKeyBNKHIPLFEPBAAM-UHFFFAOYSA-N
MW293.19 g/mol
LogP2.61
Rot. Bonds5

About 4,5-dichloro-N-(2-ethyl-2-hydroxybutyl)-1-methylpyrrole-2-carboxamide

4,5-dichloro-N-(2-ethyl-2-hydroxybutyl)-1-methylpyrrole-2-carboxamide (PubChem CID 65112242) has the molecular formula C12H18Cl2N2O2 and a molecular weight of 293.19 g/mol. Its IUPAC name is 4,5-dichloro-N-(2-ethyl-2-hydroxybutyl)-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4,5-dichloro-N-(2-ethyl-2-hydroxybutyl)-1-methylpyrrole-2-carboxamide
PubChem CID65112242
Molecular FormulaC12H18Cl2N2O2
Molecular Weight293.19 g/mol
Exact Mass292.07
IUPAC Name4,5-dichloro-N-(2-ethyl-2-hydroxybutyl)-1-methylpyrrole-2-carboxamide
SMILESCCC(O)(CC)CNC(=O)c1cc(Cl)c(Cl)n1C
InChIInChI=1S/C12H18Cl2N2O2/c1-4-12(18,5-2)7-15-11(17)9-6-8(13)10(14)16(9)3/h6,18H,4-5,7H2,1-3H3,(H,15,17)
InChIKeyBNKHIPLFEPBAAM-UHFFFAOYSA-N
XLogP2.61
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.19
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4,5-dichloro-N-(2-hydroxy-2,4-dimethylpentyl)-1-methylpyrrole-2-carboxamide
CID 66178501
3-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid
CID 62674269
4,5-dichloro-1-methyl-N-(2-methylprop-2-enyl)pyrrole-2-carboxamide
CID 114618630
4-amino-N-(2-ethyl-2-hydroxybutyl)-1-methylpyrrole-2-carboxamide
CID 65103767
4,5-dichloro-N-(3-hydroxy-4-methylpentyl)-1-methylpyrrole-2-carboxamide
CID 111460726
3,5-dichloro-N-(2-ethyl-2-hydroxybutyl)-4-methoxybenzamide
CID 65112037
4,5-dichloro-N-[1-(hydroxymethyl)cyclobutyl]-1-methylpyrrole-2-carboxamide
CID 113344807
3,6-dichloro-N-(2-ethyl-2-hydroxybutyl)pyridine-2-carboxamide
CID 65107170
N-(2-ethyl-2-hydroxybutyl)-4-nitro-1-propylpyrrole-2-carboxamide
CID 65112364
(2S,3R)-2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-3-methylpentanoic acid
CID 93309927
N-(2-ethyl-2-hydroxybutyl)-5-methylfuran-3-carboxamide
CID 114821770
2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-3-hydroxypropanoic acid
CID 43171651

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-N-(2-ethyl-2-hydroxybutyl)-1-methylpyrrole-2-carboxamide?
The IUPAC name of 4,5-dichloro-N-(2-ethyl-2-hydroxybutyl)-1-methylpyrrole-2-carboxamide (CID 65112242) is 4,5-dichloro-N-(2-ethyl-2-hydroxybutyl)-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4,5-dichloro-N-(2-ethyl-2-hydroxybutyl)-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4,5-dichloro-N-(2-ethyl-2-hydroxybutyl)-1-methylpyrrole-2-carboxamide is CCC(O)(CC)CNC(=O)c1cc(Cl)c(Cl)n1C.
What is the InChIKey of 4,5-dichloro-N-(2-ethyl-2-hydroxybutyl)-1-methylpyrrole-2-carboxamide?
The InChIKey is BNKHIPLFEPBAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18Cl2N2O2/c1-4-12(18,5-2)7-15-11(17)9-6-8(13)10(14)16(9)3/h6,18H,4-5,7H2,1-3H3,(H,15,17).
What are the key properties of 4,5-dichloro-N-(2-ethyl-2-hydroxybutyl)-1-methylpyrrole-2-carboxamide?
4,5-dichloro-N-(2-ethyl-2-hydroxybutyl)-1-methylpyrrole-2-carboxamide has a molecular weight of 293.19 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-N-(2-ethyl-2-hydroxybutyl)-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 65112242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).