N'-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide

C23H31N5O2 — CID 111184440

IUPACN'-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(OCC2CC2)nc1)N1CCN(c2ccccc2O)CC1
InChIInChI=1S/C23H31N5O2/c1-2-24-23(26-16-19-9-10-22(25-15-19)30-17-18-7-8-18)28-13-11-27(12-14-28)20-5-3-4-6-21(20)29/h3-6,9-10,15,18,29H,2,7-8,11-14,16-17H2,1H3,(H,24,26)
InChIKeyMMKACODVQNBWHE-UHFFFAOYSA-N
MW409.53 g/mol
LogP2.86
Rot. Bonds7

About N'-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide

N'-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide (PubChem CID 111184440) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is N'-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
PubChem CID111184440
Molecular FormulaC23H31N5O2
Molecular Weight409.53 g/mol
Exact Mass409.25
IUPAC NameN'-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(OCC2CC2)nc1)N1CCN(c2ccccc2O)CC1
InChIInChI=1S/C23H31N5O2/c1-2-24-23(26-16-19-9-10-22(25-15-19)30-17-18-7-8-18)28-13-11-27(12-14-28)20-5-3-4-6-21(20)29/h3-6,9-10,15,18,29H,2,7-8,11-14,16-17H2,1H3,(H,24,26)
InChIKeyMMKACODVQNBWHE-UHFFFAOYSA-N
XLogP2.86
TPSA73.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.86
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

4-acetyl-N'-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110962746
N-ethyl-4-(2-hydroxyphenyl)-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111186250
N'-(cyclopropylmethyl)-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
CID 111184808
2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1,3-diethylguanidine
CID 110917760
N-ethyl-4-(2-hydroxyphenyl)-N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide
CID 111186012
N-ethyl-N'-[(4-fluorophenyl)methyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111185043
N-ethyl-4-(2-hydroxyphenyl)-N'-[(2-methoxy-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111185985
2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1,3-diethylguanidine;hydroiodide
CID 110917759
N-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111132859
N'-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111184849
N'-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111184413
N-ethyl-4-(2-hydroxyphenyl)-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide
CID 111511817

Frequently Asked Questions

What is the IUPAC name of N'-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide?
The IUPAC name of N'-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide (CID 111184440) is N'-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide?
The canonical SMILES for N'-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide is CCN/C(=N\Cc1ccc(OCC2CC2)nc1)N1CCN(c2ccccc2O)CC1.
What is the InChIKey of N'-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide?
The InChIKey is MMKACODVQNBWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2/c1-2-24-23(26-16-19-9-10-22(25-15-19)30-17-18-7-8-18)28-13-11-27(12-14-28)20-5-3-4-6-21(20)29/h3-6,9-10,15,18,29H,2,7-8,11-14,16-17H2,1H3,(H,24,26).
What are the key properties of N'-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide?
N'-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide has a molecular weight of 409.53 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111184440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).