(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-[(4-methylphenyl)methyl]-3-oxomorpholin-2-yl]acetamide;hydrochloride

C21H25ClN4O4 — CID 118495867

IUPAC(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-[(4-methylphenyl)methyl]-3-oxomorpholin-2-yl]acetamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(NC(=O)[C@H](O)[C@H]2OCCN(Cc3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C21H24N4O4.ClH/c1-13-2-4-14(5-3-13)12-25-10-11-29-18(21(25)28)17(26)20(27)24-16-8-6-15(7-9-16)19(22)23;/h2-9,17-18,26H,10-12H2,1H3,(H3,22,23)(H,24,27);1H/t17-,18-;/m1./s1
InChIKeyRECDDDMNMKQIPB-JAXOOIEVSA-N
MW432.91 g/mol
LogP1.43
Rot. Bonds6

About (2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-[(4-methylphenyl)methyl]-3-oxomorpholin-2-yl]acetamide;hydrochloride

(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-[(4-methylphenyl)methyl]-3-oxomorpholin-2-yl]acetamide;hydrochloride (PubChem CID 118495867) has the molecular formula C21H25ClN4O4 and a molecular weight of 432.91 g/mol. Its IUPAC name is (2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-[(4-methylphenyl)methyl]-3-oxomorpholin-2-yl]acetamide;hydrochloride.

Molecular Properties

Compound Name(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-[(4-methylphenyl)methyl]-3-oxomorpholin-2-yl]acetamide;hydrochloride
PubChem CID118495867
Molecular FormulaC21H25ClN4O4
Molecular Weight432.91 g/mol
Exact Mass432.16
IUPAC Name(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-[(4-methylphenyl)methyl]-3-oxomorpholin-2-yl]acetamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(NC(=O)[C@H](O)[C@H]2OCCN(Cc3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C21H24N4O4.ClH/c1-13-2-4-14(5-3-13)12-25-10-11-29-18(21(25)28)17(26)20(27)24-16-8-6-15(7-9-16)19(22)23;/h2-9,17-18,26H,10-12H2,1H3,(H3,22,23)(H,24,27);1H/t17-,18-;/m1./s1
InChIKeyRECDDDMNMKQIPB-JAXOOIEVSA-N
XLogP1.43
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 ≤ 51.43
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

(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-[(4-methylphenyl)methyl]-3-oxomorpholin-2-yl]acetamide
CID 58181453
N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-[(4-methoxyphenyl)methyl]-3-oxomorpholin-2-yl]acetamide;hydrochloride
CID 140562831
N-(4-carbamimidoylphenyl)-2-hydroxy-2-[4-[(4-methoxyphenyl)methyl]-3-oxomorpholin-2-yl]acetamide
CID 76717364
N-(4-carbamimidoylphenyl)-2-[(2R)-4-(4-ethylphenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide;hydrochloride
CID 140562852
(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-[4-(hydroxymethyl)phenyl]-3-oxomorpholin-2-yl]acetamide;hydrochloride
CID 67222073
N-(4-carbamimidoylphenyl)-2-[(2R)-4-(4-ethylphenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide
CID 140562853
(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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-[(4-methylphenyl)methyl]-3-oxomorpholin-2-yl]acetamide;hydrochloride?
The IUPAC name of (2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-[(4-methylphenyl)methyl]-3-oxomorpholin-2-yl]acetamide;hydrochloride (CID 118495867) is (2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-[(4-methylphenyl)methyl]-3-oxomorpholin-2-yl]acetamide;hydrochloride.
What is the SMILES notation for (2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-[(4-methylphenyl)methyl]-3-oxomorpholin-2-yl]acetamide;hydrochloride?
The canonical SMILES for (2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-[(4-methylphenyl)methyl]-3-oxomorpholin-2-yl]acetamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc(NC(=O)[C@H](O)[C@H]2OCCN(Cc3ccc(C)cc3)C2=O)cc1.
What is the InChIKey of (2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-[(4-methylphenyl)methyl]-3-oxomorpholin-2-yl]acetamide;hydrochloride?
The InChIKey is RECDDDMNMKQIPB-JAXOOIEVSA-N. The full InChI is InChI=1S/C21H24N4O4.ClH/c1-13-2-4-14(5-3-13)12-25-10-11-29-18(21(25)28)17(26)20(27)24-16-8-6-15(7-9-16)19(22)23;/h2-9,17-18,26H,10-12H2,1H3,(H3,22,23)(H,24,27);1H/t17-,18-;/m1./s1.
What are the key properties of (2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-[(4-methylphenyl)methyl]-3-oxomorpholin-2-yl]acetamide;hydrochloride?
(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-[(4-methylphenyl)methyl]-3-oxomorpholin-2-yl]acetamide;hydrochloride has a molecular weight of 432.91 g/mol, XLogP of 1.43, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-[(4-methylphenyl)methyl]-3-oxomorpholin-2-yl]acetamide;hydrochloride is sourced from PubChem (CID 118495867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).