N-[(4-bromophenyl)methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide

C19H23BrN4O — CID 111977341

IUPACN-[(4-bromophenyl)methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(\NCc1ccc(Br)cc1)N1CCN(c2ccccc2O)CC1
InChIInChI=1S/C19H23BrN4O/c1-21-19(22-14-15-6-8-16(20)9-7-15)24-12-10-23(11-13-24)17-4-2-3-5-18(17)25/h2-9,25H,10-14H2,1H3,(H,21,22)
InChIKeyWYWWIJFCYOMGAB-UHFFFAOYSA-N
MW403.32 g/mol
LogP3.05
Rot. Bonds3

About N-[(4-bromophenyl)methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide

N-[(4-bromophenyl)methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide (PubChem CID 111977341) has the molecular formula C19H23BrN4O and a molecular weight of 403.32 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
PubChem CID111977341
Molecular FormulaC19H23BrN4O
Molecular Weight403.32 g/mol
Exact Mass402.11
IUPAC NameN-[(4-bromophenyl)methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(\NCc1ccc(Br)cc1)N1CCN(c2ccccc2O)CC1
InChIInChI=1S/C19H23BrN4O/c1-21-19(22-14-15-6-8-16(20)9-7-15)24-12-10-23(11-13-24)17-4-2-3-5-18(17)25/h2-9,25H,10-14H2,1H3,(H,21,22)
InChIKeyWYWWIJFCYOMGAB-UHFFFAOYSA-N
XLogP3.05
TPSA51.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.32
LogP ≤ 53.05
H-Bond Donors ≤ 52
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

4-(2-hydroxyphenyl)-N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboximidamide
CID 111184432
N-[[4-(diethylaminomethyl)phenyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111184554
4-(2-hydroxyphenyl)-N'-methyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]piperazine-1-carboximidamide
CID 111184400
4-[[[C-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111185383
4-(2-hydroxyphenyl)-N'-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide
CID 111184594
N-[(4-bromophenyl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111977350
4-(2-hydroxyphenyl)-N'-methyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide
CID 111185138
4-(2-hydroxyphenyl)-N'-methyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111185720
N-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111185647
2-[[C-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111184427
N-butan-2-yl-4-[[[C-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide
CID 111186112
4-(2-hydroxyphenyl)-N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111185389

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide (CID 111977341) is N-[(4-bromophenyl)methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide is C/N=C(\NCc1ccc(Br)cc1)N1CCN(c2ccccc2O)CC1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide?
The InChIKey is WYWWIJFCYOMGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN4O/c1-21-19(22-14-15-6-8-16(20)9-7-15)24-12-10-23(11-13-24)17-4-2-3-5-18(17)25/h2-9,25H,10-14H2,1H3,(H,21,22).
What are the key properties of N-[(4-bromophenyl)methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide?
N-[(4-bromophenyl)methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide has a molecular weight of 403.32 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide is sourced from PubChem (CID 111977341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).