N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(1H-indol-6-yl)-3-oxomorpholin-2-yl]acetamide

C21H21N5O4 — CID 140562851

IUPACN-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(1H-indol-6-yl)-3-oxomorpholin-2-yl]acetamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)C(O)[C@H]2OCCN(c3ccc4cc[nH]c4c3)C2=O)cc1
InChIInChI=1S/C21H21N5O4/c22-19(23)13-1-4-14(5-2-13)25-20(28)17(27)18-21(29)26(9-10-30-18)15-6-3-12-7-8-24-16(12)11-15/h1-8,11,17-18,24,27H,9-10H2,(H3,22,23)(H,25,28)/t17?,18-/m1/s1
InChIKeyGNEZDCQWNWNKCA-QRWMCTBCSA-N
MW407.43 g/mol
LogP1.18
Rot. Bonds5

About N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(1H-indol-6-yl)-3-oxomorpholin-2-yl]acetamide

N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(1H-indol-6-yl)-3-oxomorpholin-2-yl]acetamide (PubChem CID 140562851) has the molecular formula C21H21N5O4 and a molecular weight of 407.43 g/mol. Its IUPAC name is N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(1H-indol-6-yl)-3-oxomorpholin-2-yl]acetamide.

Molecular Properties

Compound NameN-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(1H-indol-6-yl)-3-oxomorpholin-2-yl]acetamide
PubChem CID140562851
Molecular FormulaC21H21N5O4
Molecular Weight407.43 g/mol
Exact Mass407.16
IUPAC NameN-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(1H-indol-6-yl)-3-oxomorpholin-2-yl]acetamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)C(O)[C@H]2OCCN(c3ccc4cc[nH]c4c3)C2=O)cc1
InChIInChI=1S/C21H21N5O4/c22-19(23)13-1-4-14(5-2-13)25-20(28)17(27)18-21(29)26(9-10-30-18)15-6-3-12-7-8-24-16(12)11-15/h1-8,11,17-18,24,27H,9-10H2,(H3,22,23)(H,25,28)/t17?,18-/m1/s1
InChIKeyGNEZDCQWNWNKCA-QRWMCTBCSA-N
XLogP1.18
TPSA144.53 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 51.18
H-Bond Donors ≤ 55
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)-3-oxo-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)morpholin-2-yl]acetamide;hydrochloride
CID 67222881
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-(hydroxymethyl)phenyl]-3-oxomorpholin-2-yl]acetamide;hydrochloride
CID 67222073
(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-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-[(2R)-4-(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-yl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide
CID 58181404
(2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-[4-(ethylamino)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetamide
CID 58181485
N-(4-carbamimidoylphenyl)-2-[(2R)-4-(4-ethylphenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide
CID 140562853
(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-(4-propan-2-ylphenyl)morpholin-2-yl]acetamide;hydrochloride
CID 67222053
(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-[4-(methylsulfanylamino)phenyl]-3-oxomorpholin-2-yl]acetamide
CID 148606620
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)-3-oxo-4-[4-(2-oxopyrrolidin-1-yl)phenyl]morpholin-2-yl]acetamide;hydrochloride
CID 67223354

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(1H-indol-6-yl)-3-oxomorpholin-2-yl]acetamide?
The IUPAC name of N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(1H-indol-6-yl)-3-oxomorpholin-2-yl]acetamide (CID 140562851) is N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(1H-indol-6-yl)-3-oxomorpholin-2-yl]acetamide.
What is the SMILES notation for N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(1H-indol-6-yl)-3-oxomorpholin-2-yl]acetamide?
The canonical SMILES for N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(1H-indol-6-yl)-3-oxomorpholin-2-yl]acetamide is [H]/N=C(\N)c1ccc(NC(=O)C(O)[C@H]2OCCN(c3ccc4cc[nH]c4c3)C2=O)cc1.
What is the InChIKey of N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(1H-indol-6-yl)-3-oxomorpholin-2-yl]acetamide?
The InChIKey is GNEZDCQWNWNKCA-QRWMCTBCSA-N. The full InChI is InChI=1S/C21H21N5O4/c22-19(23)13-1-4-14(5-2-13)25-20(28)17(27)18-21(29)26(9-10-30-18)15-6-3-12-7-8-24-16(12)11-15/h1-8,11,17-18,24,27H,9-10H2,(H3,22,23)(H,25,28)/t17?,18-/m1/s1.
What are the key properties of N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(1H-indol-6-yl)-3-oxomorpholin-2-yl]acetamide?
N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(1H-indol-6-yl)-3-oxomorpholin-2-yl]acetamide has a molecular weight of 407.43 g/mol, XLogP of 1.18, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(1H-indol-6-yl)-3-oxomorpholin-2-yl]acetamide is sourced from PubChem (CID 140562851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).