N-ethyl-N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide

C23H31N5O — CID 111220995

IUPACN-ethyl-N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
SMILESCCN/C(=N\CC1(c2ccccc2OC)CC1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C23H31N5O/c1-3-24-22(28-16-14-27(15-17-28)21-10-6-7-13-25-21)26-18-23(11-12-23)19-8-4-5-9-20(19)29-2/h4-10,13H,3,11-12,14-18H2,1-2H3,(H,24,26)
InChIKeyCBSBYWSBRVQIIJ-UHFFFAOYSA-N
MW393.54 g/mol
LogP2.91
Rot. Bonds6

About N-ethyl-N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide

N-ethyl-N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide (PubChem CID 111220995) has the molecular formula C23H31N5O and a molecular weight of 393.54 g/mol. Its IUPAC name is N-ethyl-N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
PubChem CID111220995
Molecular FormulaC23H31N5O
Molecular Weight393.54 g/mol
Exact Mass393.25
IUPAC NameN-ethyl-N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
SMILESCCN/C(=N\CC1(c2ccccc2OC)CC1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C23H31N5O/c1-3-24-22(28-16-14-27(15-17-28)21-10-6-7-13-25-21)26-18-23(11-12-23)19-8-4-5-9-20(19)29-2/h4-10,13H,3,11-12,14-18H2,1-2H3,(H,24,26)
InChIKeyCBSBYWSBRVQIIJ-UHFFFAOYSA-N
XLogP2.91
TPSA52.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 52.91
H-Bond Donors ≤ 51
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-ethyl-N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207305
N-ethyl-N'-(2-methoxyethyl)-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111219949
N-ethyl-4-pyridin-2-yl-N'-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
CID 111219193
N'-[(2,4-dimethoxyphenyl)methyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219736
N-ethyl-N'-[(3-methoxy-4-propoxyphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111221413
N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119121203
N-ethyl-N'-[2-(4-methoxyphenyl)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220969
N-ethyl-N'-[(1-phenylcyclopropyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111208120
N-ethyl-N'-(2-phenoxyethyl)-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219578
N-ethyl-N'-[(6-methoxy-3-pyridinyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219682
N'-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220041
N-ethyl-N'-[(3-hydroxyphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220797

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide (CID 111220995) is N-ethyl-N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide is CCN/C(=N\CC1(c2ccccc2OC)CC1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of N-ethyl-N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide?
The InChIKey is CBSBYWSBRVQIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O/c1-3-24-22(28-16-14-27(15-17-28)21-10-6-7-13-25-21)26-18-23(11-12-23)19-8-4-5-9-20(19)29-2/h4-10,13H,3,11-12,14-18H2,1-2H3,(H,24,26).
What are the key properties of N-ethyl-N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide?
N-ethyl-N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide has a molecular weight of 393.54 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 111220995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).