N-ethyl-2-(2-methylphenyl)-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]morpholine-4-carboximidamide

C23H36N4O2S — CID 109479787

IUPACN-ethyl-2-(2-methylphenyl)-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]morpholine-4-carboximidamide
SMILESCCN/C(=N\CC1(N2CCOCC2)CCSC1)N1CCOC(c2ccccc2C)C1
InChIInChI=1S/C23H36N4O2S/c1-3-24-22(25-17-23(8-15-30-18-23)27-10-12-28-13-11-27)26-9-14-29-21(16-26)20-7-5-4-6-19(20)2/h4-7,21H,3,8-18H2,1-2H3,(H,24,25)
InChIKeyZTZIFMKTHQJDAR-UHFFFAOYSA-N
MW432.63 g/mol
LogP2.54
Rot. Bonds5

About N-ethyl-2-(2-methylphenyl)-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]morpholine-4-carboximidamide

N-ethyl-2-(2-methylphenyl)-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]morpholine-4-carboximidamide (PubChem CID 109479787) has the molecular formula C23H36N4O2S and a molecular weight of 432.63 g/mol. Its IUPAC name is N-ethyl-2-(2-methylphenyl)-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]morpholine-4-carboximidamide.

Molecular Properties

Compound NameN-ethyl-2-(2-methylphenyl)-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]morpholine-4-carboximidamide
PubChem CID109479787
Molecular FormulaC23H36N4O2S
Molecular Weight432.63 g/mol
Exact Mass432.26
IUPAC NameN-ethyl-2-(2-methylphenyl)-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]morpholine-4-carboximidamide
SMILESCCN/C(=N\CC1(N2CCOCC2)CCSC1)N1CCOC(c2ccccc2C)C1
InChIInChI=1S/C23H36N4O2S/c1-3-24-22(25-17-23(8-15-30-18-23)27-10-12-28-13-11-27)26-9-14-29-21(16-26)20-7-5-4-6-19(20)2/h4-7,21H,3,8-18H2,1-2H3,(H,24,25)
InChIKeyZTZIFMKTHQJDAR-UHFFFAOYSA-N
XLogP2.54
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.63
LogP ≤ 52.54
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-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946427
1-[[[ethylamino-[2-(2-methylphenyl)morpholin-4-yl]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 109481865
N-ethyl-N'-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide
CID 109481057
N-ethyl-N'-[[1-(2-methoxyethyl)cyclobutyl]methyl]-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109481060
N-ethyl-2-(2-methylphenyl)-N'-(thiophen-2-ylmethyl)morpholine-4-carboximidamide;hydroiodide
CID 109480595
N-ethyl-N'-[[1-(2-methoxyethyl)cyclobutyl]methyl]-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide
CID 109481059
N-ethyl-N'-[2-(3-hydroxyphenyl)ethyl]-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide
CID 109479510
2-[[ethylamino-[2-(2-methylphenyl)morpholin-4-yl]methylidene]amino]-N,N-dimethylacetamide
CID 109480637
N'-(2-ethoxyethyl)-N-ethyl-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide
CID 109479664
N-ethyl-2-(2-methylphenyl)-N'-[(1-methylpiperidin-4-yl)methyl]morpholine-4-carboximidamide
CID 109481121
N-ethyl-N'-(3-hydroxy-2,2-dimethylpropyl)-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide
CID 109480503
N'-[2-(benzenesulfonyl)ethyl]-N-ethyl-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109480604

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-(2-methylphenyl)-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]morpholine-4-carboximidamide?
The IUPAC name of N-ethyl-2-(2-methylphenyl)-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]morpholine-4-carboximidamide (CID 109479787) is N-ethyl-2-(2-methylphenyl)-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]morpholine-4-carboximidamide.
What is the SMILES notation for N-ethyl-2-(2-methylphenyl)-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]morpholine-4-carboximidamide?
The canonical SMILES for N-ethyl-2-(2-methylphenyl)-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]morpholine-4-carboximidamide is CCN/C(=N\CC1(N2CCOCC2)CCSC1)N1CCOC(c2ccccc2C)C1.
What is the InChIKey of N-ethyl-2-(2-methylphenyl)-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]morpholine-4-carboximidamide?
The InChIKey is ZTZIFMKTHQJDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O2S/c1-3-24-22(25-17-23(8-15-30-18-23)27-10-12-28-13-11-27)26-9-14-29-21(16-26)20-7-5-4-6-19(20)2/h4-7,21H,3,8-18H2,1-2H3,(H,24,25).
What are the key properties of N-ethyl-2-(2-methylphenyl)-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]morpholine-4-carboximidamide?
N-ethyl-2-(2-methylphenyl)-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]morpholine-4-carboximidamide has a molecular weight of 432.63 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-(2-methylphenyl)-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]morpholine-4-carboximidamide is sourced from PubChem (CID 109479787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).