4-(4-bromo-3-methylphenyl)-N-(3-methoxypropyl)piperazine-1-carboxamide

C16H24BrN3O2 — CID 113105384

IUPAC4-(4-bromo-3-methylphenyl)-N-(3-methoxypropyl)piperazine-1-carboxamide
SMILESCOCCCNC(=O)N1CCN(c2ccc(Br)c(C)c2)CC1
InChIInChI=1S/C16H24BrN3O2/c1-13-12-14(4-5-15(13)17)19-7-9-20(10-8-19)16(21)18-6-3-11-22-2/h4-5,12H,3,6-11H2,1-2H3,(H,18,21)
InChIKeyPOAUEAOFGSIQER-UHFFFAOYSA-N
MW370.29 g/mol
LogP2.63
Rot. Bonds5

About 4-(4-bromo-3-methylphenyl)-N-(3-methoxypropyl)piperazine-1-carboxamide

4-(4-bromo-3-methylphenyl)-N-(3-methoxypropyl)piperazine-1-carboxamide (PubChem CID 113105384) has the molecular formula C16H24BrN3O2 and a molecular weight of 370.29 g/mol. Its IUPAC name is 4-(4-bromo-3-methylphenyl)-N-(3-methoxypropyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(4-bromo-3-methylphenyl)-N-(3-methoxypropyl)piperazine-1-carboxamide
PubChem CID113105384
Molecular FormulaC16H24BrN3O2
Molecular Weight370.29 g/mol
Exact Mass369.11
IUPAC Name4-(4-bromo-3-methylphenyl)-N-(3-methoxypropyl)piperazine-1-carboxamide
SMILESCOCCCNC(=O)N1CCN(c2ccc(Br)c(C)c2)CC1
InChIInChI=1S/C16H24BrN3O2/c1-13-12-14(4-5-15(13)17)19-7-9-20(10-8-19)16(21)18-6-3-11-22-2/h4-5,12H,3,6-11H2,1-2H3,(H,18,21)
InChIKeyPOAUEAOFGSIQER-UHFFFAOYSA-N
XLogP2.63
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.29
LogP ≤ 52.63
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-(4-bromo-3-methylphenyl)-N-[2-(dimethylamino)ethyl]piperazine-1-carboxamide
CID 113105872
4-(4-bromo-2-methylphenyl)-N-(3-methoxypropyl)piperazine-1-carboxamide
CID 113105383
N-(3-methoxypropyl)-4-phenylpiperazine-1-carboxamide
CID 47128071
4-(3-acetamidophenyl)-N-(3-methoxypropyl)piperazine-1-carboxamide
CID 113105364
4-(2,3-dimethylphenyl)-N-(3-methoxypropyl)piperazine-1-carboxamide
CID 108988126
4-(4-chlorophenyl)-N-(2-methoxyethyl)piperazine-1-carboxamide
CID 47442442
N-(2-methoxyethoxymethyl)-4-(3-methylphenyl)piperazine-1-carboxamide
CID 108894510
N-(2-methoxyethyl)-4-(4-sulfamoylphenyl)piperazine-1-carboxamide
CID 86776771
4-(3-bromo-4-methylphenyl)-N-prop-2-enylpiperazine-1-carboxamide
CID 113103702
N-(3-ethoxypropyl)-4-(3-methylphenyl)piperazine-1-carboxamide
CID 127565527
4-(2-bromophenyl)-N-(2-methoxyethyl)piperazine-1-carboxamide
CID 113105123
N-(2-methoxyethyl)-4-[4-(4-methylpiperidin-1-yl)phenyl]piperazine-1-carboxamide
CID 113105117

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3-methylphenyl)-N-(3-methoxypropyl)piperazine-1-carboxamide?
The IUPAC name of 4-(4-bromo-3-methylphenyl)-N-(3-methoxypropyl)piperazine-1-carboxamide (CID 113105384) is 4-(4-bromo-3-methylphenyl)-N-(3-methoxypropyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(4-bromo-3-methylphenyl)-N-(3-methoxypropyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(4-bromo-3-methylphenyl)-N-(3-methoxypropyl)piperazine-1-carboxamide is COCCCNC(=O)N1CCN(c2ccc(Br)c(C)c2)CC1.
What is the InChIKey of 4-(4-bromo-3-methylphenyl)-N-(3-methoxypropyl)piperazine-1-carboxamide?
The InChIKey is POAUEAOFGSIQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN3O2/c1-13-12-14(4-5-15(13)17)19-7-9-20(10-8-19)16(21)18-6-3-11-22-2/h4-5,12H,3,6-11H2,1-2H3,(H,18,21).
What are the key properties of 4-(4-bromo-3-methylphenyl)-N-(3-methoxypropyl)piperazine-1-carboxamide?
4-(4-bromo-3-methylphenyl)-N-(3-methoxypropyl)piperazine-1-carboxamide has a molecular weight of 370.29 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3-methylphenyl)-N-(3-methoxypropyl)piperazine-1-carboxamide is sourced from PubChem (CID 113105384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).