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

C23H31N5O2 — CID 111186256

IUPACN-[(2-cyclopentyloxy-4-pyridinyl)methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(\NCc1ccnc(OC2CCCC2)c1)N1CCN(c2ccccc2O)CC1
InChIInChI=1S/C23H31N5O2/c1-24-23(28-14-12-27(13-15-28)20-8-4-5-9-21(20)29)26-17-18-10-11-25-22(16-18)30-19-6-2-3-7-19/h4-5,8-11,16,19,29H,2-3,6-7,12-15,17H2,1H3,(H,24,26)
InChIKeySSSIOMIFFUUKAU-UHFFFAOYSA-N
MW409.53 g/mol
LogP3.01
Rot. Bonds5

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

N-[(2-cyclopentyloxy-4-pyridinyl)methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide (PubChem CID 111186256) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is N-[(2-cyclopentyloxy-4-pyridinyl)methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[(2-cyclopentyloxy-4-pyridinyl)methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
PubChem CID111186256
Molecular FormulaC23H31N5O2
Molecular Weight409.53 g/mol
Exact Mass409.25
IUPAC NameN-[(2-cyclopentyloxy-4-pyridinyl)methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(\NCc1ccnc(OC2CCCC2)c1)N1CCN(c2ccccc2O)CC1
InChIInChI=1S/C23H31N5O2/c1-24-23(28-14-12-27(13-15-28)20-8-4-5-9-21(20)29)26-17-18-10-11-25-22(16-18)30-19-6-2-3-7-19/h4-5,8-11,16,19,29H,2-3,6-7,12-15,17H2,1H3,(H,24,26)
InChIKeySSSIOMIFFUUKAU-UHFFFAOYSA-N
XLogP3.01
TPSA73.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-cyclopentyloxy-4-pyridinyl)methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 119114503
N-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111185891
N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111184299
4-(2-fluorophenyl)-N-[(2-methoxy-4-pyridinyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111148470
4-(2-hydroxyphenyl)-N'-methyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111184848
N-[(2-cyclohexyloxy-4-pyridinyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144433
N-[(2-cyclopentyloxy-4-pyridinyl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111745645
N-[(2-cyclohexyloxy-4-pyridinyl)methyl]-2-morpholin-4-ylbenzamide
CID 60612889
4-(2-hydroxyphenyl)-N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide
CID 111184626
4-(2-hydroxyphenyl)-N'-methyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111185720
1-[(2-cyclobutyloxy-4-pyridinyl)methyl]-2,3-dimethylguanidine;hydroiodide
CID 86781351
4-(2-hydroxyphenyl)-N'-methyl-N-[(3-propoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111184697

Frequently Asked Questions

What is the IUPAC name of N-[(2-cyclopentyloxy-4-pyridinyl)methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide?
The IUPAC name of N-[(2-cyclopentyloxy-4-pyridinyl)methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide (CID 111186256) is N-[(2-cyclopentyloxy-4-pyridinyl)methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide.
What is the SMILES notation for N-[(2-cyclopentyloxy-4-pyridinyl)methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide?
The canonical SMILES for N-[(2-cyclopentyloxy-4-pyridinyl)methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide is C/N=C(\NCc1ccnc(OC2CCCC2)c1)N1CCN(c2ccccc2O)CC1.
What is the InChIKey of N-[(2-cyclopentyloxy-4-pyridinyl)methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide?
The InChIKey is SSSIOMIFFUUKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2/c1-24-23(28-14-12-27(13-15-28)20-8-4-5-9-21(20)29)26-17-18-10-11-25-22(16-18)30-19-6-2-3-7-19/h4-5,8-11,16,19,29H,2-3,6-7,12-15,17H2,1H3,(H,24,26).
What are the key properties of N-[(2-cyclopentyloxy-4-pyridinyl)methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide?
N-[(2-cyclopentyloxy-4-pyridinyl)methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide has a molecular weight of 409.53 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-cyclopentyloxy-4-pyridinyl)methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide is sourced from PubChem (CID 111186256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).