N-(4-carbamimidoylphenyl)-2-[(2R)-4-(4-ethylphenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide;hydrochloride

C21H25ClN4O4 — CID 140562852

IUPACN-(4-carbamimidoylphenyl)-2-[(2R)-4-(4-ethylphenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(NC(=O)C(O)[C@H]2OCCN(c3ccc(CC)cc3)C2=O)cc1
InChIInChI=1S/C21H24N4O4.ClH/c1-2-13-3-9-16(10-4-13)25-11-12-29-18(21(25)28)17(26)20(27)24-15-7-5-14(6-8-15)19(22)23;/h3-10,17-18,26H,2,11-12H2,1H3,(H3,22,23)(H,24,27);1H/t17?,18-;/m1./s1
InChIKeyYFBCMVAIEWMQTP-MVFUPKDGSA-N
MW432.91 g/mol
LogP1.69
Rot. Bonds6

About N-(4-carbamimidoylphenyl)-2-[(2R)-4-(4-ethylphenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide;hydrochloride

N-(4-carbamimidoylphenyl)-2-[(2R)-4-(4-ethylphenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide;hydrochloride (PubChem CID 140562852) has the molecular formula C21H25ClN4O4 and a molecular weight of 432.91 g/mol. Its IUPAC name is N-(4-carbamimidoylphenyl)-2-[(2R)-4-(4-ethylphenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide;hydrochloride.

Molecular Properties

Compound NameN-(4-carbamimidoylphenyl)-2-[(2R)-4-(4-ethylphenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide;hydrochloride
PubChem CID140562852
Molecular FormulaC21H25ClN4O4
Molecular Weight432.91 g/mol
Exact Mass432.16
IUPAC NameN-(4-carbamimidoylphenyl)-2-[(2R)-4-(4-ethylphenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(NC(=O)C(O)[C@H]2OCCN(c3ccc(CC)cc3)C2=O)cc1
InChIInChI=1S/C21H24N4O4.ClH/c1-2-13-3-9-16(10-4-13)25-11-12-29-18(21(25)28)17(26)20(27)24-15-7-5-14(6-8-15)19(22)23;/h3-10,17-18,26H,2,11-12H2,1H3,(H3,22,23)(H,24,27);1H/t17?,18-;/m1./s1
InChIKeyYFBCMVAIEWMQTP-MVFUPKDGSA-N
XLogP1.69
TPSA128.74 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.91
LogP ≤ 51.69
H-Bond Donors ≤ 54
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-(4-carbamimidoylphenyl)-2-[(2R)-4-(4-ethylphenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide
CID 140562853
(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-[4-(hydroxymethyl)phenyl]-3-oxomorpholin-2-yl]acetamide;hydrochloride
CID 67222073
(2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-[4-(ethylamino)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetamide
CID 58181485
(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-(4-propan-2-ylphenyl)morpholin-2-yl]acetamide;hydrochloride
CID 67222053
N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(4-iodophenyl)-3-oxomorpholin-2-yl]acetamide;hydrochloride
CID 140562942
(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-[4-(methylsulfanylamino)phenyl]-3-oxomorpholin-2-yl]acetamide
CID 148606620
(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-[4-(2-oxopyrrolidin-1-yl)phenyl]morpholin-2-yl]acetamide;hydrochloride
CID 67223354
(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-[4-(pentafluoro-λ6-sulfanyl)phenyl]morpholin-2-yl]acetamide
CID 58181784
(2R)-N-(4-carbamimidoylphenyl)-2-[4-(4-cyclohexylphenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide
CID 46221305
(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)morpholin-2-yl]acetamide;hydrochloride
CID 67222881
(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]morpholin-2-yl]acetamide;hydrochloride
CID 67223464
(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(4-morpholin-4-ylsulfonylphenyl)-3-oxomorpholin-2-yl]acetamide
CID 58181550

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamimidoylphenyl)-2-[(2R)-4-(4-ethylphenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide;hydrochloride?
The IUPAC name of N-(4-carbamimidoylphenyl)-2-[(2R)-4-(4-ethylphenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide;hydrochloride (CID 140562852) is N-(4-carbamimidoylphenyl)-2-[(2R)-4-(4-ethylphenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide;hydrochloride.
What is the SMILES notation for N-(4-carbamimidoylphenyl)-2-[(2R)-4-(4-ethylphenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide;hydrochloride?
The canonical SMILES for N-(4-carbamimidoylphenyl)-2-[(2R)-4-(4-ethylphenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc(NC(=O)C(O)[C@H]2OCCN(c3ccc(CC)cc3)C2=O)cc1.
What is the InChIKey of N-(4-carbamimidoylphenyl)-2-[(2R)-4-(4-ethylphenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide;hydrochloride?
The InChIKey is YFBCMVAIEWMQTP-MVFUPKDGSA-N. The full InChI is InChI=1S/C21H24N4O4.ClH/c1-2-13-3-9-16(10-4-13)25-11-12-29-18(21(25)28)17(26)20(27)24-15-7-5-14(6-8-15)19(22)23;/h3-10,17-18,26H,2,11-12H2,1H3,(H3,22,23)(H,24,27);1H/t17?,18-;/m1./s1.
What are the key properties of N-(4-carbamimidoylphenyl)-2-[(2R)-4-(4-ethylphenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide;hydrochloride?
N-(4-carbamimidoylphenyl)-2-[(2R)-4-(4-ethylphenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide;hydrochloride has a molecular weight of 432.91 g/mol, XLogP of 1.69, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamimidoylphenyl)-2-[(2R)-4-(4-ethylphenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide;hydrochloride is sourced from PubChem (CID 140562852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).