4-(2-hydroxyphenyl)-N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]piperazine-1-carboximidamide

C23H30N6O — CID 111185104

IUPAC4-(2-hydroxyphenyl)-N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]piperazine-1-carboximidamide
SMILESC/N=C(/NCCCn1c(C)nc2ccccc21)N1CCN(c2ccccc2O)CC1
InChIInChI=1S/C23H30N6O/c1-18-26-19-8-3-4-9-20(19)29(18)13-7-12-25-23(24-2)28-16-14-27(15-17-28)21-10-5-6-11-22(21)30/h3-6,8-11,30H,7,12-17H2,1-2H3,(H,24,25)
InChIKeyMCPCVHHTKIFSGR-UHFFFAOYSA-N
MW406.53 g/mol
LogP2.84
Rot. Bonds5

About 4-(2-hydroxyphenyl)-N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]piperazine-1-carboximidamide

4-(2-hydroxyphenyl)-N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]piperazine-1-carboximidamide (PubChem CID 111185104) has the molecular formula C23H30N6O and a molecular weight of 406.53 g/mol. Its IUPAC name is 4-(2-hydroxyphenyl)-N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(2-hydroxyphenyl)-N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]piperazine-1-carboximidamide
PubChem CID111185104
Molecular FormulaC23H30N6O
Molecular Weight406.53 g/mol
Exact Mass406.25
IUPAC Name4-(2-hydroxyphenyl)-N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]piperazine-1-carboximidamide
SMILESC/N=C(/NCCCn1c(C)nc2ccccc21)N1CCN(c2ccccc2O)CC1
InChIInChI=1S/C23H30N6O/c1-18-26-19-8-3-4-9-20(19)29(18)13-7-12-25-23(24-2)28-16-14-27(15-17-28)21-10-5-6-11-22(21)30/h3-6,8-11,30H,7,12-17H2,1-2H3,(H,24,25)
InChIKeyMCPCVHHTKIFSGR-UHFFFAOYSA-N
XLogP2.84
TPSA68.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate
CID 111255227
N'-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111221062
N-butyl-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111184772
4-(2-hydroxyphenyl)-N'-methyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperazine-1-carboximidamide
CID 111186234
N-[3-(ethylsulfonylamino)propyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111186409
4-(2-hydroxyphenyl)-N'-methyl-N-[2-(quinolin-2-ylamino)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111184689
4-(2-hydroxyphenyl)-N-(5-methoxypentyl)-N'-methylpiperazine-1-carboximidamide
CID 111185592
4-(2-hydroxyphenyl)-N'-methyl-N-(2-pyrazol-1-ylethyl)piperazine-1-carboximidamide
CID 111185396
4-(2-hydroxyphenyl)-N'-methyl-N-(3-methylbutyl)piperazine-1-carboximidamide
CID 111185932
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111352333
N-[2-(1H-benzimidazol-2-yl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111184853
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111184436

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyphenyl)-N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]piperazine-1-carboximidamide?
The IUPAC name of 4-(2-hydroxyphenyl)-N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]piperazine-1-carboximidamide (CID 111185104) is 4-(2-hydroxyphenyl)-N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-(2-hydroxyphenyl)-N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-(2-hydroxyphenyl)-N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]piperazine-1-carboximidamide is C/N=C(/NCCCn1c(C)nc2ccccc21)N1CCN(c2ccccc2O)CC1.
What is the InChIKey of 4-(2-hydroxyphenyl)-N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]piperazine-1-carboximidamide?
The InChIKey is MCPCVHHTKIFSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O/c1-18-26-19-8-3-4-9-20(19)29(18)13-7-12-25-23(24-2)28-16-14-27(15-17-28)21-10-5-6-11-22(21)30/h3-6,8-11,30H,7,12-17H2,1-2H3,(H,24,25).
What are the key properties of 4-(2-hydroxyphenyl)-N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]piperazine-1-carboximidamide?
4-(2-hydroxyphenyl)-N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]piperazine-1-carboximidamide has a molecular weight of 406.53 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyphenyl)-N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111185104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).