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

C24H35N5O — CID 111184554

IUPACN-[[4-(diethylaminomethyl)phenyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
SMILESCCN(CC)Cc1ccc(CN/C(=N\C)N2CCN(c3ccccc3O)CC2)cc1
InChIInChI=1S/C24H35N5O/c1-4-27(5-2)19-21-12-10-20(11-13-21)18-26-24(25-3)29-16-14-28(15-17-29)22-8-6-7-9-23(22)30/h6-13,30H,4-5,14-19H2,1-3H3,(H,25,26)
InChIKeyMRHSSZSEUSBIAG-UHFFFAOYSA-N
MW409.58 g/mol
LogP3.13
Rot. Bonds7

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

N-[[4-(diethylaminomethyl)phenyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide (PubChem CID 111184554) has the molecular formula C24H35N5O and a molecular weight of 409.58 g/mol. Its IUPAC name is N-[[4-(diethylaminomethyl)phenyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[[4-(diethylaminomethyl)phenyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
PubChem CID111184554
Molecular FormulaC24H35N5O
Molecular Weight409.58 g/mol
Exact Mass409.28
IUPAC NameN-[[4-(diethylaminomethyl)phenyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
SMILESCCN(CC)Cc1ccc(CN/C(=N\C)N2CCN(c3ccccc3O)CC2)cc1
InChIInChI=1S/C24H35N5O/c1-4-27(5-2)19-21-12-10-20(11-13-21)18-26-24(25-3)29-16-14-28(15-17-29)22-8-6-7-9-23(22)30/h6-13,30H,4-5,14-19H2,1-3H3,(H,25,26)
InChIKeyMRHSSZSEUSBIAG-UHFFFAOYSA-N
XLogP3.13
TPSA54.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.58
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(4-bromophenyl)methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111977341
4-(2-hydroxyphenyl)-N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboximidamide
CID 111184432
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-butan-2-yl-4-[[[C-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide
CID 111186112
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
2-[[C-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111184427
N-butyl-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111184772
N-[2-[ethyl(propan-2-yl)amino]ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111186120
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-(diethylaminomethyl)phenyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide?
The IUPAC name of N-[[4-(diethylaminomethyl)phenyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide (CID 111184554) is N-[[4-(diethylaminomethyl)phenyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide.
What is the SMILES notation for N-[[4-(diethylaminomethyl)phenyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide?
The canonical SMILES for N-[[4-(diethylaminomethyl)phenyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide is CCN(CC)Cc1ccc(CN/C(=N\C)N2CCN(c3ccccc3O)CC2)cc1.
What is the InChIKey of N-[[4-(diethylaminomethyl)phenyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide?
The InChIKey is MRHSSZSEUSBIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O/c1-4-27(5-2)19-21-12-10-20(11-13-21)18-26-24(25-3)29-16-14-28(15-17-29)22-8-6-7-9-23(22)30/h6-13,30H,4-5,14-19H2,1-3H3,(H,25,26).
What are the key properties of N-[[4-(diethylaminomethyl)phenyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide?
N-[[4-(diethylaminomethyl)phenyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide has a molecular weight of 409.58 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(diethylaminomethyl)phenyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide is sourced from PubChem (CID 111184554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).