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

C16H18ClN3O3 — CID 90496403

IUPACN'-(3-chloro-2-methylphenyl)-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]oxamide
SMILESCc1c(Cl)cccc1NC(=O)C(=O)NCC(O)c1cccn1C
InChIInChI=1S/C16H18ClN3O3/c1-10-11(17)5-3-6-12(10)19-16(23)15(22)18-9-14(21)13-7-4-8-20(13)2/h3-8,14,21H,9H2,1-2H3,(H,18,22)(H,19,23)
InChIKeyXJRMSJZAHKKWNI-UHFFFAOYSA-N
MW335.79 g/mol
LogP1.78
Rot. Bonds4

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

N'-(3-chloro-2-methylphenyl)-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]oxamide (PubChem CID 90496403) has the molecular formula C16H18ClN3O3 and a molecular weight of 335.79 g/mol. Its IUPAC name is N'-(3-chloro-2-methylphenyl)-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]oxamide.

Molecular Properties

Compound NameN'-(3-chloro-2-methylphenyl)-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]oxamide
PubChem CID90496403
Molecular FormulaC16H18ClN3O3
Molecular Weight335.79 g/mol
Exact Mass335.10
IUPAC NameN'-(3-chloro-2-methylphenyl)-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]oxamide
SMILESCc1c(Cl)cccc1NC(=O)C(=O)NCC(O)c1cccn1C
InChIInChI=1S/C16H18ClN3O3/c1-10-11(17)5-3-6-12(10)19-16(23)15(22)18-9-14(21)13-7-4-8-20(13)2/h3-8,14,21H,9H2,1-2H3,(H,18,22)(H,19,23)
InChIKeyXJRMSJZAHKKWNI-UHFFFAOYSA-N
XLogP1.78
TPSA83.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-(3-chlorophenyl)-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]oxamide
CID 90496385
N-[(2-chlorophenyl)methyl]-N'-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]oxamide
CID 71781641
N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-N'-(4-methylphenyl)oxamide
CID 90496364
N'-(3-chloro-2-methylphenyl)-N-[(2R)-2-phenylpropyl]oxamide
CID 40977183
N-[(4-chlorophenyl)methyl]-N'-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]oxamide
CID 90496402
N'-(3-chloro-2-methylphenyl)-N-[2-hydroxy-2-(5-thiophen-3-ylfuran-2-yl)ethyl]oxamide
CID 119102007
N'-(3-chloro-2-methylphenyl)-N-(3-hydroxy-3-phenylpropyl)oxamide
CID 71782312
1-(3,4-dichlorophenyl)-3-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]urea
CID 95982618
N'-(3-chloro-2-methylphenyl)-N-(4-phenylbutyl)oxamide
CID 4607386
N'-(3-chloro-2-methylphenyl)-N-prop-2-enyloxamide
CID 4185911
1-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-3-(4-methylphenyl)urea
CID 90496420
N'-(2-chlorophenyl)-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]oxamide
CID 29343623

Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-2-methylphenyl)-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]oxamide?
The IUPAC name of N'-(3-chloro-2-methylphenyl)-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]oxamide (CID 90496403) is N'-(3-chloro-2-methylphenyl)-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]oxamide.
What is the SMILES notation for N'-(3-chloro-2-methylphenyl)-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]oxamide?
The canonical SMILES for N'-(3-chloro-2-methylphenyl)-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]oxamide is Cc1c(Cl)cccc1NC(=O)C(=O)NCC(O)c1cccn1C.
What is the InChIKey of N'-(3-chloro-2-methylphenyl)-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]oxamide?
The InChIKey is XJRMSJZAHKKWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O3/c1-10-11(17)5-3-6-12(10)19-16(23)15(22)18-9-14(21)13-7-4-8-20(13)2/h3-8,14,21H,9H2,1-2H3,(H,18,22)(H,19,23).
What are the key properties of N'-(3-chloro-2-methylphenyl)-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]oxamide?
N'-(3-chloro-2-methylphenyl)-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]oxamide has a molecular weight of 335.79 g/mol, XLogP of 1.78, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-2-methylphenyl)-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]oxamide is sourced from PubChem (CID 90496403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).