N-(2-amino-2-ethylbutyl)-4-chloro-1-methylpyrrole-2-carboxamide

C12H20ClN3O — CID 81484909

IUPACN-(2-amino-2-ethylbutyl)-4-chloro-1-methylpyrrole-2-carboxamide
SMILESCCC(N)(CC)CNC(=O)c1cc(Cl)cn1C
InChIInChI=1S/C12H20ClN3O/c1-4-12(14,5-2)8-15-11(17)10-6-9(13)7-16(10)3/h6-7H,4-5,8,14H2,1-3H3,(H,15,17)
InChIKeyJWJODTLRYGNLAS-UHFFFAOYSA-N
MW257.76 g/mol
LogP1.93
Rot. Bonds5

About N-(2-amino-2-ethylbutyl)-4-chloro-1-methylpyrrole-2-carboxamide

N-(2-amino-2-ethylbutyl)-4-chloro-1-methylpyrrole-2-carboxamide (PubChem CID 81484909) has the molecular formula C12H20ClN3O and a molecular weight of 257.76 g/mol. Its IUPAC name is N-(2-amino-2-ethylbutyl)-4-chloro-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(2-amino-2-ethylbutyl)-4-chloro-1-methylpyrrole-2-carboxamide
PubChem CID81484909
Molecular FormulaC12H20ClN3O
Molecular Weight257.76 g/mol
Exact Mass257.13
IUPAC NameN-(2-amino-2-ethylbutyl)-4-chloro-1-methylpyrrole-2-carboxamide
SMILESCCC(N)(CC)CNC(=O)c1cc(Cl)cn1C
InChIInChI=1S/C12H20ClN3O/c1-4-12(14,5-2)8-15-11(17)10-6-9(13)7-16(10)3/h6-7H,4-5,8,14H2,1-3H3,(H,15,17)
InChIKeyJWJODTLRYGNLAS-UHFFFAOYSA-N
XLogP1.93
TPSA60.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-amino-2-ethylbutyl)-4-chloro-1-propan-2-ylpyrrole-2-carboxamide
CID 115305800
4-chloro-1-methyl-N-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)pyrrole-2-carboxamide
CID 154834480
4-chloro-1-methyl-N-(2-sulfamoylethyl)pyrrole-2-carboxamide
CID 61066534
4-chloro-N-(4-hydroxybutyl)-1-methylpyrrole-2-carboxamide
CID 106843318
2-[[(4-chloro-1-methylpyrrole-2-carbonyl)amino]methyl]butanoic acid
CID 65219976
2-[[2-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]acetyl]amino]acetic acid
CID 43465535
4-amino-N-(2-ethyl-2-hydroxybutyl)-1-methylpyrrole-2-carboxamide
CID 65103767
4-chloro-N-[(5-chlorothiophen-2-yl)methyl]-1-methylpyrrole-2-carboxamide
CID 32831369
4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-1-methylpyrrole-2-carboxamide
CID 43500997
N-(2-amino-2-phenylethyl)-4-chloro-1-methylpyrrole-2-carboxamide
CID 55177350
4-chloro-N-[2-(cyclopropylamino)ethyl]-1-methylpyrrole-2-carboxamide
CID 62665276
N-(2-amino-2-ethylbutyl)-2-(4-chlorophenyl)acetamide
CID 81484294

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-ethylbutyl)-4-chloro-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-(2-amino-2-ethylbutyl)-4-chloro-1-methylpyrrole-2-carboxamide (CID 81484909) is N-(2-amino-2-ethylbutyl)-4-chloro-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-(2-amino-2-ethylbutyl)-4-chloro-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-(2-amino-2-ethylbutyl)-4-chloro-1-methylpyrrole-2-carboxamide is CCC(N)(CC)CNC(=O)c1cc(Cl)cn1C.
What is the InChIKey of N-(2-amino-2-ethylbutyl)-4-chloro-1-methylpyrrole-2-carboxamide?
The InChIKey is JWJODTLRYGNLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O/c1-4-12(14,5-2)8-15-11(17)10-6-9(13)7-16(10)3/h6-7H,4-5,8,14H2,1-3H3,(H,15,17).
What are the key properties of N-(2-amino-2-ethylbutyl)-4-chloro-1-methylpyrrole-2-carboxamide?
N-(2-amino-2-ethylbutyl)-4-chloro-1-methylpyrrole-2-carboxamide has a molecular weight of 257.76 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-ethylbutyl)-4-chloro-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 81484909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).