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

C21H25ClN4O5 — CID 140562831

IUPACN-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-[(4-methoxyphenyl)methyl]-3-oxomorpholin-2-yl]acetamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(NC(=O)C(O)[C@H]2OCCN(Cc3ccc(OC)cc3)C2=O)cc1
InChIInChI=1S/C21H24N4O5.ClH/c1-29-16-8-2-13(3-9-16)12-25-10-11-30-18(21(25)28)17(26)20(27)24-15-6-4-14(5-7-15)19(22)23;/h2-9,17-18,26H,10-12H2,1H3,(H3,22,23)(H,24,27);1H/t17?,18-;/m1./s1
InChIKeyUPEWVLAVNKQITJ-MVFUPKDGSA-N
MW448.91 g/mol
LogP1.13
Rot. Bonds7

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

N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-[(4-methoxyphenyl)methyl]-3-oxomorpholin-2-yl]acetamide;hydrochloride (PubChem CID 140562831) has the molecular formula C21H25ClN4O5 and a molecular weight of 448.91 g/mol. Its IUPAC name is N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-[(4-methoxyphenyl)methyl]-3-oxomorpholin-2-yl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-[(4-methoxyphenyl)methyl]-3-oxomorpholin-2-yl]acetamide;hydrochloride
PubChem CID140562831
Molecular FormulaC21H25ClN4O5
Molecular Weight448.91 g/mol
Exact Mass448.15
IUPAC NameN-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-[(4-methoxyphenyl)methyl]-3-oxomorpholin-2-yl]acetamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(NC(=O)C(O)[C@H]2OCCN(Cc3ccc(OC)cc3)C2=O)cc1
InChIInChI=1S/C21H24N4O5.ClH/c1-29-16-8-2-13(3-9-16)12-25-10-11-30-18(21(25)28)17(26)20(27)24-15-6-4-14(5-7-15)19(22)23;/h2-9,17-18,26H,10-12H2,1H3,(H3,22,23)(H,24,27);1H/t17?,18-;/m1./s1
InChIKeyUPEWVLAVNKQITJ-MVFUPKDGSA-N
XLogP1.13
TPSA137.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.91
LogP ≤ 51.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-hydroxy-2-[4-[(4-methoxyphenyl)methyl]-3-oxomorpholin-2-yl]acetamide
CID 76717364
(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-[(4-methylphenyl)methyl]-3-oxomorpholin-2-yl]acetamide
CID 58181453
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
N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-(2-propan-2-yloxyphenyl)morpholin-2-yl]acetamide
CID 140562856
(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-[3-(trifluoromethoxy)phenyl]morpholin-2-yl]acetamide;hydrochloride
CID 67222724

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-[(4-methoxyphenyl)methyl]-3-oxomorpholin-2-yl]acetamide;hydrochloride?
The IUPAC name of N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-[(4-methoxyphenyl)methyl]-3-oxomorpholin-2-yl]acetamide;hydrochloride (CID 140562831) is N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-[(4-methoxyphenyl)methyl]-3-oxomorpholin-2-yl]acetamide;hydrochloride.
What is the SMILES notation for N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-[(4-methoxyphenyl)methyl]-3-oxomorpholin-2-yl]acetamide;hydrochloride?
The canonical SMILES for N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-[(4-methoxyphenyl)methyl]-3-oxomorpholin-2-yl]acetamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc(NC(=O)C(O)[C@H]2OCCN(Cc3ccc(OC)cc3)C2=O)cc1.
What is the InChIKey of N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-[(4-methoxyphenyl)methyl]-3-oxomorpholin-2-yl]acetamide;hydrochloride?
The InChIKey is UPEWVLAVNKQITJ-MVFUPKDGSA-N. The full InChI is InChI=1S/C21H24N4O5.ClH/c1-29-16-8-2-13(3-9-16)12-25-10-11-30-18(21(25)28)17(26)20(27)24-15-6-4-14(5-7-15)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 N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-[(4-methoxyphenyl)methyl]-3-oxomorpholin-2-yl]acetamide;hydrochloride?
N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-[(4-methoxyphenyl)methyl]-3-oxomorpholin-2-yl]acetamide;hydrochloride has a molecular weight of 448.91 g/mol, XLogP of 1.13, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-[(4-methoxyphenyl)methyl]-3-oxomorpholin-2-yl]acetamide;hydrochloride is sourced from PubChem (CID 140562831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).