N-[2-(4-bromophenyl)-2-methylpropyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide

C21H27BrN4O2 — CID 111166669

IUPACN-[2-(4-bromophenyl)-2-methylpropyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(\NCC(C)(C)c1ccc(Br)cc1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C21H27BrN4O2/c1-21(2,16-6-8-17(22)9-7-16)15-24-20(23-3)26-12-10-25(11-13-26)19(27)18-5-4-14-28-18/h4-9,14H,10-13,15H2,1-3H3,(H,23,24)
InChIKeyDGMKGRCKFZAPGN-UHFFFAOYSA-N
MW447.38 g/mol
LogP3.35
Rot. Bonds4

About N-[2-(4-bromophenyl)-2-methylpropyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide

N-[2-(4-bromophenyl)-2-methylpropyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide (PubChem CID 111166669) has the molecular formula C21H27BrN4O2 and a molecular weight of 447.38 g/mol. Its IUPAC name is N-[2-(4-bromophenyl)-2-methylpropyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[2-(4-bromophenyl)-2-methylpropyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
PubChem CID111166669
Molecular FormulaC21H27BrN4O2
Molecular Weight447.38 g/mol
Exact Mass446.13
IUPAC NameN-[2-(4-bromophenyl)-2-methylpropyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(\NCC(C)(C)c1ccc(Br)cc1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C21H27BrN4O2/c1-21(2,16-6-8-17(22)9-7-16)15-24-20(23-3)26-12-10-25(11-13-26)19(27)18-5-4-14-28-18/h4-9,14H,10-13,15H2,1-3H3,(H,23,24)
InChIKeyDGMKGRCKFZAPGN-UHFFFAOYSA-N
XLogP3.35
TPSA61.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.38
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-chlorophenyl)-2-methylpropyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111167090
N-[2-(4-chlorophenyl)-2-methylpropyl]-4-(furan-2-carbonyl)piperazine-1-carboxamide
CID 113213456
N-[(5-bromothiophen-2-yl)methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111167920
2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-methylacetamide
CID 119130465
N-butyl-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111166854
4-(furan-2-carbonyl)-N'-methyl-N-(3-methylbutyl)piperazine-1-carboximidamide
CID 111168423
4-(furan-2-carbonyl)-N-[2-(furan-2-yl)ethyl]-N'-methylpiperazine-1-carboximidamide
CID 111168515
4-(furan-2-carbonyl)-N'-methyl-N-(3-methylsulfonylpropyl)piperazine-1-carboximidamide
CID 111166347
4-(furan-2-carbonyl)-N-[2-(furan-2-yl)ethyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111168514
N-[3-[[2-(4-bromophenyl)-2-methylpropyl]amino]-3-oxopropyl]furan-2-carboxamide
CID 55716370
N-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111168072
4-(furan-2-carbonyl)-N'-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 119130496

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromophenyl)-2-methylpropyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide?
The IUPAC name of N-[2-(4-bromophenyl)-2-methylpropyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide (CID 111166669) is N-[2-(4-bromophenyl)-2-methylpropyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide.
What is the SMILES notation for N-[2-(4-bromophenyl)-2-methylpropyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide?
The canonical SMILES for N-[2-(4-bromophenyl)-2-methylpropyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide is C/N=C(\NCC(C)(C)c1ccc(Br)cc1)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of N-[2-(4-bromophenyl)-2-methylpropyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide?
The InChIKey is DGMKGRCKFZAPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN4O2/c1-21(2,16-6-8-17(22)9-7-16)15-24-20(23-3)26-12-10-25(11-13-26)19(27)18-5-4-14-28-18/h4-9,14H,10-13,15H2,1-3H3,(H,23,24).
What are the key properties of N-[2-(4-bromophenyl)-2-methylpropyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide?
N-[2-(4-bromophenyl)-2-methylpropyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide has a molecular weight of 447.38 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromophenyl)-2-methylpropyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide is sourced from PubChem (CID 111166669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).