N'-(4-methyl-2-nitrophenyl)-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]oxamide

C21H24N4O4 — CID 16891617

IUPACN'-(4-methyl-2-nitrophenyl)-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]oxamide
SMILESCc1ccc(NC(=O)C(=O)NCCc2ccc(N3CCCC3)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H24N4O4/c1-15-4-9-18(19(14-15)25(28)29)23-21(27)20(26)22-11-10-16-5-7-17(8-6-16)24-12-2-3-13-24/h4-9,14H,2-3,10-13H2,1H3,(H,22,26)(H,23,27)
InChIKeyCACZIDDBEFDUHZ-UHFFFAOYSA-N
MW396.45 g/mol
LogP2.80
Rot. Bonds6

About N'-(4-methyl-2-nitrophenyl)-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]oxamide

N'-(4-methyl-2-nitrophenyl)-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]oxamide (PubChem CID 16891617) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is N'-(4-methyl-2-nitrophenyl)-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]oxamide.

Molecular Properties

Compound NameN'-(4-methyl-2-nitrophenyl)-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]oxamide
PubChem CID16891617
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC NameN'-(4-methyl-2-nitrophenyl)-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]oxamide
SMILESCc1ccc(NC(=O)C(=O)NCCc2ccc(N3CCCC3)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H24N4O4/c1-15-4-9-18(19(14-15)25(28)29)23-21(27)20(26)22-11-10-16-5-7-17(8-6-16)24-12-2-3-13-24/h4-9,14H,2-3,10-13H2,1H3,(H,22,26)(H,23,27)
InChIKeyCACZIDDBEFDUHZ-UHFFFAOYSA-N
XLogP2.80
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(2-methoxy-5-methylphenyl)-N-[2-(4-piperidin-1-ylphenyl)ethyl]oxamide
CID 16892238
N'-(2-methyl-4-nitrophenyl)-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]oxamide
CID 16892131
N-[2-[4-(azepan-1-yl)phenyl]ethyl]-N'-(2-chlorophenyl)oxamide
CID 16891452
2-[4-(4-hydroxyphenyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)acetamide
CID 29325726
N-[2-[4-(azepan-1-yl)phenyl]ethyl]-4-methylbenzamide
CID 16889356
2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)acetamide
CID 16959731
N'-(4-methyl-2-nitrophenyl)-N-[[1-(oxan-4-yl)piperidin-4-yl]methyl]oxamide
CID 121109687
N-[2-(4-chlorophenyl)ethyl]-N'-(4-piperidin-1-ylphenyl)oxamide
CID 108985822
N-[2-(4-methoxyphenyl)ethyl]-N'-(2-nitrophenyl)oxamide
CID 7585365
N'-(3-chlorophenyl)-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]oxamide
CID 16891562
2-methyl-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]propanamide
CID 16889525
N-[3-[4-(azepan-1-yl)phenyl]propyl]-N'-(3,4-dimethylphenyl)oxamide
CID 16891955

Frequently Asked Questions

What is the IUPAC name of N'-(4-methyl-2-nitrophenyl)-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]oxamide?
The IUPAC name of N'-(4-methyl-2-nitrophenyl)-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]oxamide (CID 16891617) is N'-(4-methyl-2-nitrophenyl)-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]oxamide.
What is the SMILES notation for N'-(4-methyl-2-nitrophenyl)-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]oxamide?
The canonical SMILES for N'-(4-methyl-2-nitrophenyl)-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]oxamide is Cc1ccc(NC(=O)C(=O)NCCc2ccc(N3CCCC3)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of N'-(4-methyl-2-nitrophenyl)-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]oxamide?
The InChIKey is CACZIDDBEFDUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-15-4-9-18(19(14-15)25(28)29)23-21(27)20(26)22-11-10-16-5-7-17(8-6-16)24-12-2-3-13-24/h4-9,14H,2-3,10-13H2,1H3,(H,22,26)(H,23,27).
What are the key properties of N'-(4-methyl-2-nitrophenyl)-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]oxamide?
N'-(4-methyl-2-nitrophenyl)-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]oxamide has a molecular weight of 396.45 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-methyl-2-nitrophenyl)-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]oxamide is sourced from PubChem (CID 16891617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).