N-ethyl-N'-[3-[2-methoxyethyl(methyl)amino]propyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide

C21H37N5O2 — CID 111242577

IUPACN-ethyl-N'-[3-[2-methoxyethyl(methyl)amino]propyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCN(C)CCOC)N1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C21H37N5O2/c1-5-22-21(23-11-6-12-24(2)17-18-27-3)26-15-13-25(14-16-26)19-7-9-20(28-4)10-8-19/h7-10H,5-6,11-18H2,1-4H3,(H,22,23)
InChIKeyJXEKNVLQKCVBHA-UHFFFAOYSA-N
MW391.56 g/mol
LogP1.75
Rot. Bonds10

About N-ethyl-N'-[3-[2-methoxyethyl(methyl)amino]propyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide

N-ethyl-N'-[3-[2-methoxyethyl(methyl)amino]propyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide (PubChem CID 111242577) has the molecular formula C21H37N5O2 and a molecular weight of 391.56 g/mol. Its IUPAC name is N-ethyl-N'-[3-[2-methoxyethyl(methyl)amino]propyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[3-[2-methoxyethyl(methyl)amino]propyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide
PubChem CID111242577
Molecular FormulaC21H37N5O2
Molecular Weight391.56 g/mol
Exact Mass391.29
IUPAC NameN-ethyl-N'-[3-[2-methoxyethyl(methyl)amino]propyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCN(C)CCOC)N1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C21H37N5O2/c1-5-22-21(23-11-6-12-24(2)17-18-27-3)26-15-13-25(14-16-26)19-7-9-20(28-4)10-8-19/h7-10H,5-6,11-18H2,1-4H3,(H,22,23)
InChIKeyJXEKNVLQKCVBHA-UHFFFAOYSA-N
XLogP1.75
TPSA52.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-4-(4-fluorophenyl)-N'-[3-[2-methoxyethyl(methyl)amino]propyl]piperazine-1-carboximidamide
CID 111165691
N'-(3-ethoxypropyl)-N-ethyl-4-(4-methoxyphenyl)piperazine-1-carboximidamide
CID 111242079
N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111242406
N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide
CID 111242631
methyl 5-[[ethylamino-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]amino]pentanoate
CID 111242065
N-ethyl-4-(4-methoxyphenyl)-N'-(3-methylsulfonylpropyl)piperazine-1-carboximidamide
CID 111242733
N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111242480
N-ethyl-4-(4-fluorophenyl)-N'-(5-methoxypentyl)piperazine-1-carboximidamide
CID 111165289
N-ethyl-N'-(2-ethylsulfonylethyl)-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111242880
N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethyl-4-(4-methoxyphenyl)piperazine-1-carboximidamide
CID 111243295
N-ethyl-4-(4-methoxyphenyl)-N'-[3-(5-methyl-1H-pyrazol-4-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111242230
N-ethyl-4-(4-methoxyphenyl)-N'-(2-pyrazol-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111243358

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[3-[2-methoxyethyl(methyl)amino]propyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[3-[2-methoxyethyl(methyl)amino]propyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide (CID 111242577) is N-ethyl-N'-[3-[2-methoxyethyl(methyl)amino]propyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[3-[2-methoxyethyl(methyl)amino]propyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[3-[2-methoxyethyl(methyl)amino]propyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide is CCN/C(=N\CCCN(C)CCOC)N1CCN(c2ccc(OC)cc2)CC1.
What is the InChIKey of N-ethyl-N'-[3-[2-methoxyethyl(methyl)amino]propyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide?
The InChIKey is JXEKNVLQKCVBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O2/c1-5-22-21(23-11-6-12-24(2)17-18-27-3)26-15-13-25(14-16-26)19-7-9-20(28-4)10-8-19/h7-10H,5-6,11-18H2,1-4H3,(H,22,23).
What are the key properties of N-ethyl-N'-[3-[2-methoxyethyl(methyl)amino]propyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide?
N-ethyl-N'-[3-[2-methoxyethyl(methyl)amino]propyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide has a molecular weight of 391.56 g/mol, XLogP of 1.75, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[3-[2-methoxyethyl(methyl)amino]propyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111242577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).