4-bromo-1-methyl-N-[3-(N-methylanilino)propyl]pyrrole-2-carboxamide

C16H20BrN3O — CID 43411208

IUPAC4-bromo-1-methyl-N-[3-(N-methylanilino)propyl]pyrrole-2-carboxamide
SMILESCN(CCCNC(=O)c1cc(Br)cn1C)c1ccccc1
InChIInChI=1S/C16H20BrN3O/c1-19(14-7-4-3-5-8-14)10-6-9-18-16(21)15-11-13(17)12-20(15)2/h3-5,7-8,11-12H,6,9-10H2,1-2H3,(H,18,21)
InChIKeyZWXABWHWYGDZEX-UHFFFAOYSA-N
MW350.26 g/mol
LogP3.04
Rot. Bonds6

About 4-bromo-1-methyl-N-[3-(N-methylanilino)propyl]pyrrole-2-carboxamide

4-bromo-1-methyl-N-[3-(N-methylanilino)propyl]pyrrole-2-carboxamide (PubChem CID 43411208) has the molecular formula C16H20BrN3O and a molecular weight of 350.26 g/mol. Its IUPAC name is 4-bromo-1-methyl-N-[3-(N-methylanilino)propyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-1-methyl-N-[3-(N-methylanilino)propyl]pyrrole-2-carboxamide
PubChem CID43411208
Molecular FormulaC16H20BrN3O
Molecular Weight350.26 g/mol
Exact Mass349.08
IUPAC Name4-bromo-1-methyl-N-[3-(N-methylanilino)propyl]pyrrole-2-carboxamide
SMILESCN(CCCNC(=O)c1cc(Br)cn1C)c1ccccc1
InChIInChI=1S/C16H20BrN3O/c1-19(14-7-4-3-5-8-14)10-6-9-18-16(21)15-11-13(17)12-20(15)2/h3-5,7-8,11-12H,6,9-10H2,1-2H3,(H,18,21)
InChIKeyZWXABWHWYGDZEX-UHFFFAOYSA-N
XLogP3.04
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 53.04
H-Bond Donors ≤ 51
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-1-methyl-N-(3-phenoxypropyl)pyrrole-2-carboxamide
CID 60698861
4-bromo-N-[3-(N-methylanilino)propyl]benzamide
CID 8802898
3-bromo-N-[3-(N-methylanilino)propyl]benzamide
CID 8802899
N-[3-(N-methylanilino)propyl]benzamide
CID 18110891
2-ethyl-N-[3-(N-methylanilino)propyl]pyrazole-3-carboxamide
CID 77084137
2,4,6-trimethyl-N-[3-(N-methylanilino)propyl]benzamide
CID 112810441
1-(3-bromophenyl)-3-[3-(N-methylanilino)propyl]urea
CID 52543075
2,4-dichloro-N-[3-(N-methylanilino)propyl]benzamide
CID 27746785
4-methyl-N-[3-(N-methylanilino)propyl]benzamide
CID 27746793
4-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-methylpyrrole-2-carboxamide
CID 103767831
1-[3-(N-methylanilino)propyl]-3-(1-methylpyrazol-3-yl)urea
CID 60616962
2-bromo-N-[3-(N-methylanilino)propyl]-5-sulfamoylbenzamide
CID 25336077

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-N-[3-(N-methylanilino)propyl]pyrrole-2-carboxamide?
The IUPAC name of 4-bromo-1-methyl-N-[3-(N-methylanilino)propyl]pyrrole-2-carboxamide (CID 43411208) is 4-bromo-1-methyl-N-[3-(N-methylanilino)propyl]pyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-1-methyl-N-[3-(N-methylanilino)propyl]pyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-1-methyl-N-[3-(N-methylanilino)propyl]pyrrole-2-carboxamide is CN(CCCNC(=O)c1cc(Br)cn1C)c1ccccc1.
What is the InChIKey of 4-bromo-1-methyl-N-[3-(N-methylanilino)propyl]pyrrole-2-carboxamide?
The InChIKey is ZWXABWHWYGDZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O/c1-19(14-7-4-3-5-8-14)10-6-9-18-16(21)15-11-13(17)12-20(15)2/h3-5,7-8,11-12H,6,9-10H2,1-2H3,(H,18,21).
What are the key properties of 4-bromo-1-methyl-N-[3-(N-methylanilino)propyl]pyrrole-2-carboxamide?
4-bromo-1-methyl-N-[3-(N-methylanilino)propyl]pyrrole-2-carboxamide has a molecular weight of 350.26 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methyl-N-[3-(N-methylanilino)propyl]pyrrole-2-carboxamide is sourced from PubChem (CID 43411208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).