N'-(3-chloro-4-methoxyphenyl)-N-[(2R)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]oxamide

C16H18ClN3O4 — CID 95982595

IUPACN'-(3-chloro-4-methoxyphenyl)-N-[(2R)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]oxamide
SMILESCOc1ccc(NC(=O)C(=O)NC[C@@H](O)c2cccn2C)cc1Cl
InChIInChI=1S/C16H18ClN3O4/c1-20-7-3-4-12(20)13(21)9-18-15(22)16(23)19-10-5-6-14(24-2)11(17)8-10/h3-8,13,21H,9H2,1-2H3,(H,18,22)(H,19,23)/t13-/m1/s1
InChIKeyJJBYCDNMDUWJOC-CYBMUJFWSA-N
MW351.79 g/mol
LogP1.48
Rot. Bonds5

About N'-(3-chloro-4-methoxyphenyl)-N-[(2R)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]oxamide

N'-(3-chloro-4-methoxyphenyl)-N-[(2R)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]oxamide (PubChem CID 95982595) has the molecular formula C16H18ClN3O4 and a molecular weight of 351.79 g/mol. Its IUPAC name is N'-(3-chloro-4-methoxyphenyl)-N-[(2R)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]oxamide.

Molecular Properties

Compound NameN'-(3-chloro-4-methoxyphenyl)-N-[(2R)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]oxamide
PubChem CID95982595
Molecular FormulaC16H18ClN3O4
Molecular Weight351.79 g/mol
Exact Mass351.10
IUPAC NameN'-(3-chloro-4-methoxyphenyl)-N-[(2R)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]oxamide
SMILESCOc1ccc(NC(=O)C(=O)NC[C@@H](O)c2cccn2C)cc1Cl
InChIInChI=1S/C16H18ClN3O4/c1-20-7-3-4-12(20)13(21)9-18-15(22)16(23)19-10-5-6-14(24-2)11(17)8-10/h3-8,13,21H,9H2,1-2H3,(H,18,22)(H,19,23)/t13-/m1/s1
InChIKeyJJBYCDNMDUWJOC-CYBMUJFWSA-N
XLogP1.48
TPSA92.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.79
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-N'-(4-methylphenyl)oxamide
CID 90496364
3-chloro-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-4-methoxybenzenesulfonamide
CID 90496345
N'-(3-chloro-2-methylphenyl)-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]oxamide
CID 90496403
N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-2-methoxybenzamide
CID 90496202
N'-(3-chloro-4-methoxyphenyl)-N-[(1-methylpiperidin-4-yl)methyl]oxamide
CID 16886530
N'-(3-chloro-4-methoxyphenyl)-N-[(2-methylphenyl)methyl]oxamide
CID 108984615
1-(3-chloro-4-methoxyphenyl)-3-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]urea
CID 55696560
N'-(3-chloro-4-methoxyphenyl)-N-[(3S)-3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]oxamide
CID 97106459
N'-(3,4-dimethoxyphenyl)-N-(2-hydroxy-2-naphthalen-1-ylethyl)oxamide
CID 90497468
N'-(3-chloro-4-methoxyphenyl)-N-(2-morpholin-4-yl-2-naphthalen-1-ylethyl)oxamide
CID 16813230
N-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-2-phenylacetamide
CID 9468421
N'-(4-acetamidophenyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]oxamide
CID 90613622

Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-4-methoxyphenyl)-N-[(2R)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]oxamide?
The IUPAC name of N'-(3-chloro-4-methoxyphenyl)-N-[(2R)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]oxamide (CID 95982595) is N'-(3-chloro-4-methoxyphenyl)-N-[(2R)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]oxamide.
What is the SMILES notation for N'-(3-chloro-4-methoxyphenyl)-N-[(2R)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]oxamide?
The canonical SMILES for N'-(3-chloro-4-methoxyphenyl)-N-[(2R)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]oxamide is COc1ccc(NC(=O)C(=O)NC[C@@H](O)c2cccn2C)cc1Cl.
What is the InChIKey of N'-(3-chloro-4-methoxyphenyl)-N-[(2R)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]oxamide?
The InChIKey is JJBYCDNMDUWJOC-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H18ClN3O4/c1-20-7-3-4-12(20)13(21)9-18-15(22)16(23)19-10-5-6-14(24-2)11(17)8-10/h3-8,13,21H,9H2,1-2H3,(H,18,22)(H,19,23)/t13-/m1/s1.
What are the key properties of N'-(3-chloro-4-methoxyphenyl)-N-[(2R)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]oxamide?
N'-(3-chloro-4-methoxyphenyl)-N-[(2R)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]oxamide has a molecular weight of 351.79 g/mol, XLogP of 1.48, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-4-methoxyphenyl)-N-[(2R)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]oxamide is sourced from PubChem (CID 95982595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).