1-(3-bromophenyl)-2,5-dimethyl-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]pyrrole-3-carboxamide

C21H27BrN4O2 — CID 52710868

IUPAC1-(3-bromophenyl)-2,5-dimethyl-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]pyrrole-3-carboxamide
SMILESCNC(=O)CN1CCC(NC(=O)c2cc(C)n(-c3cccc(Br)c3)c2C)CC1
InChIInChI=1S/C21H27BrN4O2/c1-14-11-19(15(2)26(14)18-6-4-5-16(22)12-18)21(28)24-17-7-9-25(10-8-17)13-20(27)23-3/h4-6,11-12,17H,7-10,13H2,1-3H3,(H,23,27)(H,24,28)
InChIKeyDDYPPSJVIZTEBL-UHFFFAOYSA-N
MW447.38 g/mol
LogP2.80
Rot. Bonds5

About 1-(3-bromophenyl)-2,5-dimethyl-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]pyrrole-3-carboxamide

1-(3-bromophenyl)-2,5-dimethyl-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]pyrrole-3-carboxamide (PubChem CID 52710868) has the molecular formula C21H27BrN4O2 and a molecular weight of 447.38 g/mol. Its IUPAC name is 1-(3-bromophenyl)-2,5-dimethyl-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-(3-bromophenyl)-2,5-dimethyl-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]pyrrole-3-carboxamide
PubChem CID52710868
Molecular FormulaC21H27BrN4O2
Molecular Weight447.38 g/mol
Exact Mass446.13
IUPAC Name1-(3-bromophenyl)-2,5-dimethyl-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]pyrrole-3-carboxamide
SMILESCNC(=O)CN1CCC(NC(=O)c2cc(C)n(-c3cccc(Br)c3)c2C)CC1
InChIInChI=1S/C21H27BrN4O2/c1-14-11-19(15(2)26(14)18-6-4-5-16(22)12-18)21(28)24-17-7-9-25(10-8-17)13-20(27)23-3/h4-6,11-12,17H,7-10,13H2,1-3H3,(H,23,27)(H,24,28)
InChIKeyDDYPPSJVIZTEBL-UHFFFAOYSA-N
XLogP2.80
TPSA66.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.38
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromophenyl)-2,5-dimethyl-N-piperidin-4-ylpyrrole-3-carboxamide
CID 119389561
1-(3-bromophenyl)-2,5-dimethyl-N-pyrrolidin-3-ylpyrrole-3-carboxamide;hydrochloride
CID 119453392
1-(3-methoxyphenyl)-2,5-dimethyl-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]pyrrole-3-carboxamide
CID 56568752
[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119563231
1-(4-chlorophenyl)-2,5-dimethyl-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]pyrrole-3-carboxamide
CID 52711859
2-[4-[1-(3-bromophenyl)ethylcarbamoylamino]piperidin-1-yl]-N-methylacetamide
CID 55629444
ethyl 4-[[2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate
CID 7708936
1-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone
CID 2125349
1-(3-bromophenyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2,5-dimethylpyrrole-3-carboxamide
CID 120946815
2-[4-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]piperidin-1-yl]-N-methylacetamide
CID 32522403
N-(1-benzylpiperidin-4-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxamide
CID 35558175
1-(4-methoxyphenyl)-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-2,5-dimethylpyrrole-3-carboxamide
CID 55978323

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-2,5-dimethyl-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]pyrrole-3-carboxamide?
The IUPAC name of 1-(3-bromophenyl)-2,5-dimethyl-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]pyrrole-3-carboxamide (CID 52710868) is 1-(3-bromophenyl)-2,5-dimethyl-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]pyrrole-3-carboxamide.
What is the SMILES notation for 1-(3-bromophenyl)-2,5-dimethyl-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]pyrrole-3-carboxamide?
The canonical SMILES for 1-(3-bromophenyl)-2,5-dimethyl-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]pyrrole-3-carboxamide is CNC(=O)CN1CCC(NC(=O)c2cc(C)n(-c3cccc(Br)c3)c2C)CC1.
What is the InChIKey of 1-(3-bromophenyl)-2,5-dimethyl-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]pyrrole-3-carboxamide?
The InChIKey is DDYPPSJVIZTEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN4O2/c1-14-11-19(15(2)26(14)18-6-4-5-16(22)12-18)21(28)24-17-7-9-25(10-8-17)13-20(27)23-3/h4-6,11-12,17H,7-10,13H2,1-3H3,(H,23,27)(H,24,28).
What are the key properties of 1-(3-bromophenyl)-2,5-dimethyl-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]pyrrole-3-carboxamide?
1-(3-bromophenyl)-2,5-dimethyl-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]pyrrole-3-carboxamide has a molecular weight of 447.38 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-2,5-dimethyl-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]pyrrole-3-carboxamide is sourced from PubChem (CID 52710868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).