N-ethyl-4-(4-methoxyphenyl)-N'-(2-pyridin-2-ylethyl)piperazine-1-carboximidamide;hydroiodide

C21H30IN5O — CID 111242080

IUPACN-ethyl-4-(4-methoxyphenyl)-N'-(2-pyridin-2-ylethyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCc1ccccn1)N1CCN(c2ccc(OC)cc2)CC1.I
InChIInChI=1S/C21H29N5O.HI/c1-3-22-21(24-13-11-18-6-4-5-12-23-18)26-16-14-25(15-17-26)19-7-9-20(27-2)10-8-19;/h4-10,12H,3,11,13-17H2,1-2H3,(H,22,24);1H
InChIKeyHOUFKTCLBFRHDC-UHFFFAOYSA-N
MW495.41 g/mol
LogP3.04
Rot. Bonds6

About N-ethyl-4-(4-methoxyphenyl)-N'-(2-pyridin-2-ylethyl)piperazine-1-carboximidamide;hydroiodide

N-ethyl-4-(4-methoxyphenyl)-N'-(2-pyridin-2-ylethyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111242080) has the molecular formula C21H30IN5O and a molecular weight of 495.41 g/mol. Its IUPAC name is N-ethyl-4-(4-methoxyphenyl)-N'-(2-pyridin-2-ylethyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-4-(4-methoxyphenyl)-N'-(2-pyridin-2-ylethyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111242080
Molecular FormulaC21H30IN5O
Molecular Weight495.41 g/mol
Exact Mass495.15
IUPAC NameN-ethyl-4-(4-methoxyphenyl)-N'-(2-pyridin-2-ylethyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCc1ccccn1)N1CCN(c2ccc(OC)cc2)CC1.I
InChIInChI=1S/C21H29N5O.HI/c1-3-22-21(24-13-11-18-6-4-5-12-23-18)26-16-14-25(15-17-26)19-7-9-20(27-2)10-8-19;/h4-10,12H,3,11,13-17H2,1-2H3,(H,22,24);1H
InChIKeyHOUFKTCLBFRHDC-UHFFFAOYSA-N
XLogP3.04
TPSA52.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.41
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N'-[2-(4-methoxyphenyl)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220969
N-ethyl-4-(4-methoxyphenyl)-N'-(2-pyrazol-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111243358
N-ethyl-4-(4-methoxyphenyl)-N'-[2-(1-methylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111243310
4-(2,3-dimethylphenyl)-N-ethyl-N'-(2-pyridin-2-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111238076
N-ethyl-N'-(2-ethylsulfonylethyl)-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111242880
N'-[2-(benzenesulfonyl)ethyl]-N-ethyl-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111243288
N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111242406
N-ethyl-4-(4-methoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide
CID 111242405
N-ethyl-N'-(2-pyridin-2-ylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376386
N-ethyl-N'-(2-imidazol-1-ylethyl)-4-(4-methoxyphenyl)piperazine-1-carboximidamide
CID 111243033
N'-(3-ethoxypropyl)-N-ethyl-4-(4-methoxyphenyl)piperazine-1-carboximidamide
CID 111242079
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-pyridin-2-ylpropan-1-one
CID 110389220

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(4-methoxyphenyl)-N'-(2-pyridin-2-ylethyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-4-(4-methoxyphenyl)-N'-(2-pyridin-2-ylethyl)piperazine-1-carboximidamide;hydroiodide (CID 111242080) is N-ethyl-4-(4-methoxyphenyl)-N'-(2-pyridin-2-ylethyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-4-(4-methoxyphenyl)-N'-(2-pyridin-2-ylethyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-4-(4-methoxyphenyl)-N'-(2-pyridin-2-ylethyl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCc1ccccn1)N1CCN(c2ccc(OC)cc2)CC1.I.
What is the InChIKey of N-ethyl-4-(4-methoxyphenyl)-N'-(2-pyridin-2-ylethyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is HOUFKTCLBFRHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O.HI/c1-3-22-21(24-13-11-18-6-4-5-12-23-18)26-16-14-25(15-17-26)19-7-9-20(27-2)10-8-19;/h4-10,12H,3,11,13-17H2,1-2H3,(H,22,24);1H.
What are the key properties of N-ethyl-4-(4-methoxyphenyl)-N'-(2-pyridin-2-ylethyl)piperazine-1-carboximidamide;hydroiodide?
N-ethyl-4-(4-methoxyphenyl)-N'-(2-pyridin-2-ylethyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 495.41 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(4-methoxyphenyl)-N'-(2-pyridin-2-ylethyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111242080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).