N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carboximidamide

C22H35N5O3 — CID 111367721

IUPACN-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CC(O)c1ccc(C)cc1)N1CCN(CC(=O)N2CCOCC2)CC1
InChIInChI=1S/C22H35N5O3/c1-3-23-22(24-16-20(28)19-6-4-18(2)5-7-19)27-10-8-25(9-11-27)17-21(29)26-12-14-30-15-13-26/h4-7,20,28H,3,8-17H2,1-2H3,(H,23,24)
InChIKeyFFNLILBNMSTJCJ-UHFFFAOYSA-N
MW417.55 g/mol
LogP0.47
Rot. Bonds6

About N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carboximidamide

N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carboximidamide (PubChem CID 111367721) has the molecular formula C22H35N5O3 and a molecular weight of 417.55 g/mol. Its IUPAC name is N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carboximidamide
PubChem CID111367721
Molecular FormulaC22H35N5O3
Molecular Weight417.55 g/mol
Exact Mass417.27
IUPAC NameN-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CC(O)c1ccc(C)cc1)N1CCN(CC(=O)N2CCOCC2)CC1
InChIInChI=1S/C22H35N5O3/c1-3-23-22(24-16-20(28)19-6-4-18(2)5-7-19)27-10-8-25(9-11-27)17-21(29)26-12-14-30-15-13-26/h4-7,20,28H,3,8-17H2,1-2H3,(H,23,24)
InChIKeyFFNLILBNMSTJCJ-UHFFFAOYSA-N
XLogP0.47
TPSA80.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 50.47
H-Bond Donors ≤ 52
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-N'-[2-(furan-2-yl)-2-hydroxyethyl]-4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carboximidamide
CID 111367697
N-ethyl-4-(2-morpholin-4-yl-2-oxoethyl)-N'-[2-(2,4,6-trimethylphenyl)ethyl]piperazine-1-carboximidamide
CID 111367631
N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide
CID 111378606
N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide
CID 111981967
N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboximidamide
CID 111982375
N-ethyl-4-(2-morpholin-4-yl-2-oxoethyl)-N'-(naphthalen-1-ylmethyl)piperazine-1-carboximidamide
CID 111367709
2-amino-2-(4-methylphenyl)-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]ethanone
CID 120669397
N'-[(4-cyanophenyl)methyl]-N-ethyl-4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carboximidamide;hydroiodide
CID 111367716
2-[4-[N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111412169
N-ethyl-4-(2-morpholin-4-yl-2-oxoethyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111367718
N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111144487
N'-[2-hydroxy-2-(4-methylphenyl)ethyl]morpholine-4-carboximidamide;hydroiodide
CID 111067391

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carboximidamide (CID 111367721) is N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carboximidamide is CCN/C(=N\CC(O)c1ccc(C)cc1)N1CCN(CC(=O)N2CCOCC2)CC1.
What is the InChIKey of N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carboximidamide?
The InChIKey is FFNLILBNMSTJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O3/c1-3-23-22(24-16-20(28)19-6-4-18(2)5-7-19)27-10-8-25(9-11-27)17-21(29)26-12-14-30-15-13-26/h4-7,20,28H,3,8-17H2,1-2H3,(H,23,24).
What are the key properties of N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carboximidamide?
N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carboximidamide has a molecular weight of 417.55 g/mol, XLogP of 0.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111367721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).