N'-(4-chloro-2-pyrrol-1-ylphenyl)-N-(3-hydroxy-2-methylpropyl)oxamide

C16H18ClN3O3 — CID 111797083

IUPACN'-(4-chloro-2-pyrrol-1-ylphenyl)-N-(3-hydroxy-2-methylpropyl)oxamide
SMILESCC(CO)CNC(=O)C(=O)Nc1ccc(Cl)cc1-n1cccc1
InChIInChI=1S/C16H18ClN3O3/c1-11(10-21)9-18-15(22)16(23)19-13-5-4-12(17)8-14(13)20-6-2-3-7-20/h2-8,11,21H,9-10H2,1H3,(H,18,22)(H,19,23)
InChIKeyRVLXQBHCWUNWJK-UHFFFAOYSA-N
MW335.79 g/mol
LogP1.81
Rot. Bonds5

About N'-(4-chloro-2-pyrrol-1-ylphenyl)-N-(3-hydroxy-2-methylpropyl)oxamide

N'-(4-chloro-2-pyrrol-1-ylphenyl)-N-(3-hydroxy-2-methylpropyl)oxamide (PubChem CID 111797083) has the molecular formula C16H18ClN3O3 and a molecular weight of 335.79 g/mol. Its IUPAC name is N'-(4-chloro-2-pyrrol-1-ylphenyl)-N-(3-hydroxy-2-methylpropyl)oxamide.

Molecular Properties

Compound NameN'-(4-chloro-2-pyrrol-1-ylphenyl)-N-(3-hydroxy-2-methylpropyl)oxamide
PubChem CID111797083
Molecular FormulaC16H18ClN3O3
Molecular Weight335.79 g/mol
Exact Mass335.10
IUPAC NameN'-(4-chloro-2-pyrrol-1-ylphenyl)-N-(3-hydroxy-2-methylpropyl)oxamide
SMILESCC(CO)CNC(=O)C(=O)Nc1ccc(Cl)cc1-n1cccc1
InChIInChI=1S/C16H18ClN3O3/c1-11(10-21)9-18-15(22)16(23)19-13-5-4-12(17)8-14(13)20-6-2-3-7-20/h2-8,11,21H,9-10H2,1H3,(H,18,22)(H,19,23)
InChIKeyRVLXQBHCWUNWJK-UHFFFAOYSA-N
XLogP1.81
TPSA83.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 51.81
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

1-(4-chloro-2-pyrrol-1-ylphenyl)-3-(4-hydroxy-2-methylbutyl)urea
CID 111474823
N-(4-chloro-2-pyrrol-1-ylphenyl)pentanamide
CID 56530685
N'-(3-chloro-2-fluorophenyl)-N-(3-hydroxy-2-methylpropyl)oxamide
CID 47669560
N-(4-chloro-2-pyrrol-1-ylphenyl)-2-phenylacetamide
CID 56582364
N'-(5-chloro-2-methylphenyl)-N-(2-methylpropyl)oxamide
CID 2218014
N'-(5-fluoro-2-methylphenyl)-N-(3-hydroxy-2-methylpropyl)oxamide
CID 47669822
N'-(3-bromo-2-methylphenyl)-N-(3-hydroxy-2-methylpropyl)oxamide
CID 110924001
N-(4-chloro-2-pyrrol-1-ylphenyl)-3-(3,5-dimethylpyrazol-1-yl)propanamide
CID 56582587
N-(4-chloro-2-pyrrol-1-ylphenyl)-4-ethoxybutanamide
CID 56530387
N-(3-hydroxy-2-methylpropyl)-3-pyrrol-1-ylthiophene-2-carboxamide
CID 65031882
N-(4-chloro-2-pyrrol-1-ylphenyl)-2-methoxybenzamide
CID 56530750
N'-(2,6-diethylphenyl)-N-(3-hydroxy-2-methylpropyl)oxamide
CID 47669792

Frequently Asked Questions

What is the IUPAC name of N'-(4-chloro-2-pyrrol-1-ylphenyl)-N-(3-hydroxy-2-methylpropyl)oxamide?
The IUPAC name of N'-(4-chloro-2-pyrrol-1-ylphenyl)-N-(3-hydroxy-2-methylpropyl)oxamide (CID 111797083) is N'-(4-chloro-2-pyrrol-1-ylphenyl)-N-(3-hydroxy-2-methylpropyl)oxamide.
What is the SMILES notation for N'-(4-chloro-2-pyrrol-1-ylphenyl)-N-(3-hydroxy-2-methylpropyl)oxamide?
The canonical SMILES for N'-(4-chloro-2-pyrrol-1-ylphenyl)-N-(3-hydroxy-2-methylpropyl)oxamide is CC(CO)CNC(=O)C(=O)Nc1ccc(Cl)cc1-n1cccc1.
What is the InChIKey of N'-(4-chloro-2-pyrrol-1-ylphenyl)-N-(3-hydroxy-2-methylpropyl)oxamide?
The InChIKey is RVLXQBHCWUNWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O3/c1-11(10-21)9-18-15(22)16(23)19-13-5-4-12(17)8-14(13)20-6-2-3-7-20/h2-8,11,21H,9-10H2,1H3,(H,18,22)(H,19,23).
What are the key properties of N'-(4-chloro-2-pyrrol-1-ylphenyl)-N-(3-hydroxy-2-methylpropyl)oxamide?
N'-(4-chloro-2-pyrrol-1-ylphenyl)-N-(3-hydroxy-2-methylpropyl)oxamide has a molecular weight of 335.79 g/mol, XLogP of 1.81, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-chloro-2-pyrrol-1-ylphenyl)-N-(3-hydroxy-2-methylpropyl)oxamide is sourced from PubChem (CID 111797083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).