N-(5-amino-5-oxopentyl)-4-bromo-1-ethylpyrrole-2-carboxamide

C12H18BrN3O2 — CID 113347877

IUPACN-(5-amino-5-oxopentyl)-4-bromo-1-ethylpyrrole-2-carboxamide
SMILESCCn1cc(Br)cc1C(=O)NCCCCC(N)=O
InChIInChI=1S/C12H18BrN3O2/c1-2-16-8-9(13)7-10(16)12(18)15-6-4-3-5-11(14)17/h7-8H,2-6H2,1H3,(H2,14,17)(H,15,18)
InChIKeyHIPKFUVVCUBPAB-UHFFFAOYSA-N
MW316.20 g/mol
LogP1.66
Rot. Bonds7

About N-(5-amino-5-oxopentyl)-4-bromo-1-ethylpyrrole-2-carboxamide

N-(5-amino-5-oxopentyl)-4-bromo-1-ethylpyrrole-2-carboxamide (PubChem CID 113347877) has the molecular formula C12H18BrN3O2 and a molecular weight of 316.20 g/mol. Its IUPAC name is N-(5-amino-5-oxopentyl)-4-bromo-1-ethylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(5-amino-5-oxopentyl)-4-bromo-1-ethylpyrrole-2-carboxamide
PubChem CID113347877
Molecular FormulaC12H18BrN3O2
Molecular Weight316.20 g/mol
Exact Mass315.06
IUPAC NameN-(5-amino-5-oxopentyl)-4-bromo-1-ethylpyrrole-2-carboxamide
SMILESCCn1cc(Br)cc1C(=O)NCCCCC(N)=O
InChIInChI=1S/C12H18BrN3O2/c1-2-16-8-9(13)7-10(16)12(18)15-6-4-3-5-11(14)17/h7-8H,2-6H2,1H3,(H2,14,17)(H,15,18)
InChIKeyHIPKFUVVCUBPAB-UHFFFAOYSA-N
XLogP1.66
TPSA77.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 51.66
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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Related Compounds

4-bromo-N-(3-cyclopentylpropyl)-1-ethylpyrrole-2-carboxamide
CID 106012286
4-bromo-1-ethyl-N-[3-[methyl(propan-2-yl)amino]propyl]pyrrole-2-carboxamide
CID 103636124
4-bromo-1-ethyl-N-(3-phenoxypropyl)pyrrole-2-carboxamide
CID 62378773
4-bromo-1-ethyl-N-methylpyrrole-2-carboxamide
CID 43640635
4-bromo-N-(3-hydroxypropyl)-1-propylpyrrole-2-carboxamide
CID 43639903
4-bromo-1-ethyl-N-(3-methylsulfanylbutyl)pyrrole-2-carboxamide
CID 115604490
4-bromo-1-ethyl-N-[(2R)-2-hydroxypropyl]pyrrole-2-carboxamide
CID 83031512
4-bromo-1-ethyl-N-(2-thiomorpholin-4-ylethyl)pyrrole-2-carboxamide
CID 103659281
4-bromo-N-(2,2-dimethylbutyl)-1-ethylpyrrole-2-carboxamide
CID 103461921
4-bromo-1-ethyl-N-(3-methylbutan-2-yl)pyrrole-2-carboxamide
CID 43641426
3-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid
CID 55105211
4-bromo-N-(2,3-dihydroxy-2-methylpropyl)-1-ethylpyrrole-2-carboxamide
CID 66170742

Frequently Asked Questions

What is the IUPAC name of N-(5-amino-5-oxopentyl)-4-bromo-1-ethylpyrrole-2-carboxamide?
The IUPAC name of N-(5-amino-5-oxopentyl)-4-bromo-1-ethylpyrrole-2-carboxamide (CID 113347877) is N-(5-amino-5-oxopentyl)-4-bromo-1-ethylpyrrole-2-carboxamide.
What is the SMILES notation for N-(5-amino-5-oxopentyl)-4-bromo-1-ethylpyrrole-2-carboxamide?
The canonical SMILES for N-(5-amino-5-oxopentyl)-4-bromo-1-ethylpyrrole-2-carboxamide is CCn1cc(Br)cc1C(=O)NCCCCC(N)=O.
What is the InChIKey of N-(5-amino-5-oxopentyl)-4-bromo-1-ethylpyrrole-2-carboxamide?
The InChIKey is HIPKFUVVCUBPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O2/c1-2-16-8-9(13)7-10(16)12(18)15-6-4-3-5-11(14)17/h7-8H,2-6H2,1H3,(H2,14,17)(H,15,18).
What are the key properties of N-(5-amino-5-oxopentyl)-4-bromo-1-ethylpyrrole-2-carboxamide?
N-(5-amino-5-oxopentyl)-4-bromo-1-ethylpyrrole-2-carboxamide has a molecular weight of 316.20 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-5-oxopentyl)-4-bromo-1-ethylpyrrole-2-carboxamide is sourced from PubChem (CID 113347877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).