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

C14H23BrN4O — CID 60712476

IUPAC4-bromo-1-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-2-carboxamide
SMILESCN1CCN(CCCNC(=O)c2cc(Br)cn2C)CC1
InChIInChI=1S/C14H23BrN4O/c1-17-6-8-19(9-7-17)5-3-4-16-14(20)13-10-12(15)11-18(13)2/h10-11H,3-9H2,1-2H3,(H,16,20)
InChIKeyHDGPOJBIBMHWNC-UHFFFAOYSA-N
MW343.27 g/mol
LogP1.15
Rot. Bonds5

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

4-bromo-1-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-2-carboxamide (PubChem CID 60712476) has the molecular formula C14H23BrN4O and a molecular weight of 343.27 g/mol. Its IUPAC name is 4-bromo-1-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-1-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-2-carboxamide
PubChem CID60712476
Molecular FormulaC14H23BrN4O
Molecular Weight343.27 g/mol
Exact Mass342.11
IUPAC Name4-bromo-1-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-2-carboxamide
SMILESCN1CCN(CCCNC(=O)c2cc(Br)cn2C)CC1
InChIInChI=1S/C14H23BrN4O/c1-17-6-8-19(9-7-17)5-3-4-16-14(20)13-10-12(15)11-18(13)2/h10-11H,3-9H2,1-2H3,(H,16,20)
InChIKeyHDGPOJBIBMHWNC-UHFFFAOYSA-N
XLogP1.15
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.27
LogP ≤ 51.15
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-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrrole-2-carboxamide
CID 60701907
4-bromo-N-(3-morpholin-4-ylpropyl)-1-propylpyrrole-2-carboxamide
CID 43641464
4-bromo-N-(3-cyclopentylpropyl)-1-methylpyrrole-2-carboxamide
CID 113221337
4-bromo-N-(3-ethoxypropyl)-1-methylpyrrole-2-carboxamide
CID 43411143
4-bromo-N-(1-butylpiperidin-4-yl)-1-methylpyrrole-2-carboxamide
CID 60956390
4-acetyl-1-methyl-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide
CID 86915188
4-bromo-1-methyl-N-(4-methylpiperazin-1-yl)pyrrole-2-carboxamide
CID 115279131
4-bromo-N-(3-ethenoxypropyl)-1-methylpyrrole-2-carboxamide
CID 60701929
ethyl 4-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]butanoate
CID 60698954
4-bromo-1-methyl-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]pyrrole-2-carboxamide
CID 104955320
4-bromo-1-methyl-N-(3-phenoxypropyl)pyrrole-2-carboxamide
CID 60698861
4-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-methylpyrrole-2-carboxamide
CID 103767831

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-2-carboxamide?
The IUPAC name of 4-bromo-1-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-2-carboxamide (CID 60712476) is 4-bromo-1-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-1-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-1-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-2-carboxamide is CN1CCN(CCCNC(=O)c2cc(Br)cn2C)CC1.
What is the InChIKey of 4-bromo-1-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-2-carboxamide?
The InChIKey is HDGPOJBIBMHWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN4O/c1-17-6-8-19(9-7-17)5-3-4-16-14(20)13-10-12(15)11-18(13)2/h10-11H,3-9H2,1-2H3,(H,16,20).
What are the key properties of 4-bromo-1-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-2-carboxamide?
4-bromo-1-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-2-carboxamide has a molecular weight of 343.27 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-2-carboxamide is sourced from PubChem (CID 60712476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).