N-ethyl-N'-[2-[ethyl(propan-2-yl)amino]ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide

C20H35N5O — CID 111184980

IUPACN-ethyl-N'-[2-[ethyl(propan-2-yl)amino]ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCN(CC)C(C)C)N1CCN(c2ccccc2O)CC1
InChIInChI=1S/C20H35N5O/c1-5-21-20(22-11-12-23(6-2)17(3)4)25-15-13-24(14-16-25)18-9-7-8-10-19(18)26/h7-10,17,26H,5-6,11-16H2,1-4H3,(H,21,22)
InChIKeyNWKSEMVEMLAJSA-UHFFFAOYSA-N
MW361.53 g/mol
LogP2.21
Rot. Bonds7

About N-ethyl-N'-[2-[ethyl(propan-2-yl)amino]ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide

N-ethyl-N'-[2-[ethyl(propan-2-yl)amino]ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide (PubChem CID 111184980) has the molecular formula C20H35N5O and a molecular weight of 361.53 g/mol. Its IUPAC name is N-ethyl-N'-[2-[ethyl(propan-2-yl)amino]ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[2-[ethyl(propan-2-yl)amino]ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
PubChem CID111184980
Molecular FormulaC20H35N5O
Molecular Weight361.53 g/mol
Exact Mass361.28
IUPAC NameN-ethyl-N'-[2-[ethyl(propan-2-yl)amino]ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCN(CC)C(C)C)N1CCN(c2ccccc2O)CC1
InChIInChI=1S/C20H35N5O/c1-5-21-20(22-11-12-23(6-2)17(3)4)25-15-13-24(14-16-25)18-9-7-8-10-19(18)26/h7-10,17,26H,5-6,11-16H2,1-4H3,(H,21,22)
InChIKeyNWKSEMVEMLAJSA-UHFFFAOYSA-N
XLogP2.21
TPSA54.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 52.21
H-Bond Donors ≤ 52
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'-[2-[ethyl(methyl)amino]ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111185271
N-[2-[ethyl(propan-2-yl)amino]ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111186120
N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
CID 111185870
N'-[7-(dimethylamino)heptyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
CID 111185280
N-ethyl-4-(2-hydroxyphenyl)-N'-[2-(3-hydroxyphenyl)ethyl]piperazine-1-carboximidamide
CID 111184476
N-ethyl-4-(2-hydroxyphenyl)-N'-(2-phenylpropyl)piperazine-1-carboximidamide;hydroiodide
CID 111184535
N'-(cyclopropylmethyl)-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
CID 111184808
N-ethyl-4-(2-hydroxyphenyl)-N'-[3-(methanesulfonamido)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111185533
N-ethyl-4-(2-hydroxyphenyl)-N'-[2-(1-methylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide
CID 111185194
N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
CID 111186292
N'-(3-butoxypropyl)-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111185673
N-ethyl-4-(2-hydroxyphenyl)-N'-[2-(4-methylpiperidin-1-yl)ethyl]piperazine-1-carboximidamide
CID 111186028

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-[ethyl(propan-2-yl)amino]ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[2-[ethyl(propan-2-yl)amino]ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide (CID 111184980) is N-ethyl-N'-[2-[ethyl(propan-2-yl)amino]ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[2-[ethyl(propan-2-yl)amino]ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[2-[ethyl(propan-2-yl)amino]ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide is CCN/C(=N\CCN(CC)C(C)C)N1CCN(c2ccccc2O)CC1.
What is the InChIKey of N-ethyl-N'-[2-[ethyl(propan-2-yl)amino]ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide?
The InChIKey is NWKSEMVEMLAJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O/c1-5-21-20(22-11-12-23(6-2)17(3)4)25-15-13-24(14-16-25)18-9-7-8-10-19(18)26/h7-10,17,26H,5-6,11-16H2,1-4H3,(H,21,22).
What are the key properties of N-ethyl-N'-[2-[ethyl(propan-2-yl)amino]ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide?
N-ethyl-N'-[2-[ethyl(propan-2-yl)amino]ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide has a molecular weight of 361.53 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-[ethyl(propan-2-yl)amino]ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111184980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).