4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]piperazine-1-carboximidamide

C22H37N5O3 — CID 111303001

IUPAC4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\CC1CN(C)CCO1)N1CCN(Cc2cc(OC)ccc2OC)CC1
InChIInChI=1S/C22H37N5O3/c1-5-23-22(24-15-20-17-25(2)12-13-30-20)27-10-8-26(9-11-27)16-18-14-19(28-3)6-7-21(18)29-4/h6-7,14,20H,5,8-13,15-17H2,1-4H3,(H,23,24)
InChIKeyWLCRUIGIMIVQOJ-UHFFFAOYSA-N
MW419.57 g/mol
LogP1.12
Rot. Bonds7

About 4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]piperazine-1-carboximidamide

4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]piperazine-1-carboximidamide (PubChem CID 111303001) has the molecular formula C22H37N5O3 and a molecular weight of 419.57 g/mol. Its IUPAC name is 4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]piperazine-1-carboximidamide
PubChem CID111303001
Molecular FormulaC22H37N5O3
Molecular Weight419.57 g/mol
Exact Mass419.29
IUPAC Name4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\CC1CN(C)CCO1)N1CCN(Cc2cc(OC)ccc2OC)CC1
InChIInChI=1S/C22H37N5O3/c1-5-23-22(24-15-20-17-25(2)12-13-30-20)27-10-8-26(9-11-27)16-18-14-19(28-3)6-7-21(18)29-4/h6-7,14,20H,5,8-13,15-17H2,1-4H3,(H,23,24)
InChIKeyWLCRUIGIMIVQOJ-UHFFFAOYSA-N
XLogP1.12
TPSA61.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-[3-(oxolan-2-ylmethoxy)propyl]piperazine-1-carboximidamide
CID 111303041
4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-[(1-methylpyrrolidin-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111303176
4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-prop-2-enylpiperazine-1-carboximidamide;hydroiodide
CID 111303014
4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-(5-methoxypentyl)piperazine-1-carboximidamide;hydroiodide
CID 111303478
methyl 3-[[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]-2-methylpropanoate
CID 111303317
4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]piperazine-1-carboximidamide
CID 111303507
4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111303030
N-tert-butyl-2-[[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 111303140
4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-[2-(oxolan-2-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111303020
4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-propylpiperazine-1-carboximidamide
CID 111303223
4-[[[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111303108
4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-prop-2-ynylpiperazine-1-carboximidamide
CID 111303247

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]piperazine-1-carboximidamide?
The IUPAC name of 4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]piperazine-1-carboximidamide (CID 111303001) is 4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]piperazine-1-carboximidamide is CCN/C(=N\CC1CN(C)CCO1)N1CCN(Cc2cc(OC)ccc2OC)CC1.
What is the InChIKey of 4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]piperazine-1-carboximidamide?
The InChIKey is WLCRUIGIMIVQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O3/c1-5-23-22(24-15-20-17-25(2)12-13-30-20)27-10-8-26(9-11-27)16-18-14-19(28-3)6-7-21(18)29-4/h6-7,14,20H,5,8-13,15-17H2,1-4H3,(H,23,24).
What are the key properties of 4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]piperazine-1-carboximidamide?
4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]piperazine-1-carboximidamide has a molecular weight of 419.57 g/mol, XLogP of 1.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111303001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).