N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethyl-4-(2-methoxyphenyl)piperazine-1-carboximidamide

C22H32N6O — CID 111133157

IUPACN'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethyl-4-(2-methoxyphenyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccnc(N(C)C)c1)N1CCN(c2ccccc2OC)CC1
InChIInChI=1S/C22H32N6O/c1-5-23-22(25-17-18-10-11-24-21(16-18)26(2)3)28-14-12-27(13-15-28)19-8-6-7-9-20(19)29-4/h6-11,16H,5,12-15,17H2,1-4H3,(H,23,25)
InChIKeyVDJQHITUALTCPU-UHFFFAOYSA-N
MW396.54 g/mol
LogP2.44
Rot. Bonds6

About N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethyl-4-(2-methoxyphenyl)piperazine-1-carboximidamide

N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethyl-4-(2-methoxyphenyl)piperazine-1-carboximidamide (PubChem CID 111133157) has the molecular formula C22H32N6O and a molecular weight of 396.54 g/mol. Its IUPAC name is N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethyl-4-(2-methoxyphenyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethyl-4-(2-methoxyphenyl)piperazine-1-carboximidamide
PubChem CID111133157
Molecular FormulaC22H32N6O
Molecular Weight396.54 g/mol
Exact Mass396.26
IUPAC NameN'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethyl-4-(2-methoxyphenyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccnc(N(C)C)c1)N1CCN(c2ccccc2OC)CC1
InChIInChI=1S/C22H32N6O/c1-5-23-22(25-17-18-10-11-24-21(16-18)26(2)3)28-14-12-27(13-15-28)19-8-6-7-9-20(19)29-4/h6-11,16H,5,12-15,17H2,1-4H3,(H,23,25)
InChIKeyVDJQHITUALTCPU-UHFFFAOYSA-N
XLogP2.44
TPSA56.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 52.44
H-Bond Donors ≤ 51
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-ethyl-4-(2-methoxyphenyl)-N'-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
CID 111133661
N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 110955351
4-benzyl-N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110959586
N-ethyl-4-(2-methoxyphenyl)-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111133857
N-ethyl-4-(2-hydroxyphenyl)-N'-[(2-methoxy-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111185985
N-ethyl-4-(2-fluorophenyl)-N'-[(2-methoxy-4-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111149062
N-ethyl-4-(2-methoxyphenyl)-N'-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111133568
3-[[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 111132638
N'-[3-(dimethylamino)propyl]-N-ethyl-4-(2-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111133312
N-ethyl-4-[[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 111132954
N-ethyl-4-(2-methoxyphenyl)-N'-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide
CID 111133537
N-ethyl-N'-[(2-methoxy-4-pyridinyl)methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110962082

Frequently Asked Questions

What is the IUPAC name of N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethyl-4-(2-methoxyphenyl)piperazine-1-carboximidamide?
The IUPAC name of N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethyl-4-(2-methoxyphenyl)piperazine-1-carboximidamide (CID 111133157) is N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethyl-4-(2-methoxyphenyl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethyl-4-(2-methoxyphenyl)piperazine-1-carboximidamide?
The canonical SMILES for N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethyl-4-(2-methoxyphenyl)piperazine-1-carboximidamide is CCN/C(=N\Cc1ccnc(N(C)C)c1)N1CCN(c2ccccc2OC)CC1.
What is the InChIKey of N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethyl-4-(2-methoxyphenyl)piperazine-1-carboximidamide?
The InChIKey is VDJQHITUALTCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O/c1-5-23-22(25-17-18-10-11-24-21(16-18)26(2)3)28-14-12-27(13-15-28)19-8-6-7-9-20(19)29-4/h6-11,16H,5,12-15,17H2,1-4H3,(H,23,25).
What are the key properties of N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethyl-4-(2-methoxyphenyl)piperazine-1-carboximidamide?
N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethyl-4-(2-methoxyphenyl)piperazine-1-carboximidamide has a molecular weight of 396.54 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethyl-4-(2-methoxyphenyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111133157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).