4-bromo-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N,1-dimethylpyrrole-2-carboxamide

C13H20BrN3O3 — CID 60956041

IUPAC4-bromo-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N,1-dimethylpyrrole-2-carboxamide
SMILESCOCCCNC(=O)CN(C)C(=O)c1cc(Br)cn1C
InChIInChI=1S/C13H20BrN3O3/c1-16-8-10(14)7-11(16)13(19)17(2)9-12(18)15-5-4-6-20-3/h7-8H,4-6,9H2,1-3H3,(H,15,18)
InChIKeyBDCKDHMDIIDHKE-UHFFFAOYSA-N
MW346.23 g/mol
LogP1.01
Rot. Bonds7

About 4-bromo-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N,1-dimethylpyrrole-2-carboxamide

4-bromo-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N,1-dimethylpyrrole-2-carboxamide (PubChem CID 60956041) has the molecular formula C13H20BrN3O3 and a molecular weight of 346.23 g/mol. Its IUPAC name is 4-bromo-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N,1-dimethylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N,1-dimethylpyrrole-2-carboxamide
PubChem CID60956041
Molecular FormulaC13H20BrN3O3
Molecular Weight346.23 g/mol
Exact Mass345.07
IUPAC Name4-bromo-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N,1-dimethylpyrrole-2-carboxamide
SMILESCOCCCNC(=O)CN(C)C(=O)c1cc(Br)cn1C
InChIInChI=1S/C13H20BrN3O3/c1-16-8-10(14)7-11(16)13(19)17(2)9-12(18)15-5-4-6-20-3/h7-8H,4-6,9H2,1-3H3,(H,15,18)
InChIKeyBDCKDHMDIIDHKE-UHFFFAOYSA-N
XLogP1.01
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.23
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-1-ethyl-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methylpyrrole-2-carboxamide
CID 60956181
4-bromo-N-(3-ethenoxypropyl)-1-methylpyrrole-2-carboxamide
CID 60701929
3-methoxy-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N,1-dimethylpyrazole-4-carboxamide
CID 121092078
4-amino-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N,1-dimethylpyrazole-3-carboxamide
CID 65354607
4-bromo-N-(3-ethoxypropyl)-1-methylpyrrole-2-carboxamide
CID 43411143
5-bromo-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methylfuran-2-carboxamide
CID 51307832
3-bromo-4-chloro-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methylbenzamide
CID 103841802
4-bromo-N-[3-(dimethylamino)propyl]-N,1-dimethylpyrrole-2-carboxamide
CID 63693703
4-bromo-N-(2-hydroxyethyl)-N,1-dimethylpyrrole-2-carboxamide
CID 60702158
N-[2-(3-methoxypropylamino)-2-oxoethyl]-N,2,5-trimethylthiophene-3-carboxamide
CID 51095007
4-(dimethylamino)-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methylbenzamide
CID 51098419
4-bromo-1-methyl-N-(3-phenoxypropyl)pyrrole-2-carboxamide
CID 60698861

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N,1-dimethylpyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N,1-dimethylpyrrole-2-carboxamide (CID 60956041) is 4-bromo-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N,1-dimethylpyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N,1-dimethylpyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N,1-dimethylpyrrole-2-carboxamide is COCCCNC(=O)CN(C)C(=O)c1cc(Br)cn1C.
What is the InChIKey of 4-bromo-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N,1-dimethylpyrrole-2-carboxamide?
The InChIKey is BDCKDHMDIIDHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O3/c1-16-8-10(14)7-11(16)13(19)17(2)9-12(18)15-5-4-6-20-3/h7-8H,4-6,9H2,1-3H3,(H,15,18).
What are the key properties of 4-bromo-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N,1-dimethylpyrrole-2-carboxamide?
4-bromo-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N,1-dimethylpyrrole-2-carboxamide has a molecular weight of 346.23 g/mol, XLogP of 1.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N,1-dimethylpyrrole-2-carboxamide is sourced from PubChem (CID 60956041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).