N'-(2-methyl-4-nitrophenyl)-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]oxamide

C22H26N4O4 — CID 16892131

IUPACN'-(2-methyl-4-nitrophenyl)-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]oxamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)C(=O)NCCCc1ccc(N2CCCC2)cc1
InChIInChI=1S/C22H26N4O4/c1-16-15-19(26(29)30)10-11-20(16)24-22(28)21(27)23-12-4-5-17-6-8-18(9-7-17)25-13-2-3-14-25/h6-11,15H,2-5,12-14H2,1H3,(H,23,27)(H,24,28)
InChIKeyJQWWIFAONWPSEI-UHFFFAOYSA-N
MW410.47 g/mol
LogP3.19
Rot. Bonds7

About N'-(2-methyl-4-nitrophenyl)-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]oxamide

N'-(2-methyl-4-nitrophenyl)-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]oxamide (PubChem CID 16892131) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is N'-(2-methyl-4-nitrophenyl)-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]oxamide.

Molecular Properties

Compound NameN'-(2-methyl-4-nitrophenyl)-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]oxamide
PubChem CID16892131
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC NameN'-(2-methyl-4-nitrophenyl)-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]oxamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)C(=O)NCCCc1ccc(N2CCCC2)cc1
InChIInChI=1S/C22H26N4O4/c1-16-15-19(26(29)30)10-11-20(16)24-22(28)21(27)23-12-4-5-17-6-8-18(9-7-17)25-13-2-3-14-25/h6-11,15H,2-5,12-14H2,1H3,(H,23,27)(H,24,28)
InChIKeyJQWWIFAONWPSEI-UHFFFAOYSA-N
XLogP3.19
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.19
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': 'Aliphatic_long_chain', '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'-(4-methyl-2-nitrophenyl)-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]oxamide
CID 16891617
N-[3-[4-(azepan-1-yl)phenyl]propyl]-N'-(3,4-dimethylphenyl)oxamide
CID 16891955
N-[3-[4-(azepan-1-yl)phenyl]propyl]-N'-(2,6-dimethylphenyl)oxamide
CID 16891945
N'-(2-methyl-4-nitrophenyl)-N-(2-morpholin-4-ylethyl)oxamide
CID 18588868
N-[3-[4-(azepan-1-yl)phenyl]propyl]-3-nitrobenzamide
CID 16889762
N-[3-[4-(azepan-1-yl)phenyl]propyl]-N'-(2,4-dimethoxyphenyl)oxamide
CID 16891910
N-[3-[4-(azepan-1-yl)phenyl]propyl]-N'-(2-chlorophenyl)oxamide
CID 16891953
N'-(2-fluorophenyl)-N-[3-(4-piperidin-1-ylphenyl)propyl]oxamide
CID 16892338
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-N'-(2-methyl-4-nitrophenyl)oxamide
CID 42390086
2-chloro-N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]-4-nitrobenzamide
CID 16889747
2-chloro-4-nitro-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]benzamide
CID 16889539
N'-(3,4-dimethoxyphenyl)-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]oxamide
CID 16892103

Frequently Asked Questions

What is the IUPAC name of N'-(2-methyl-4-nitrophenyl)-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]oxamide?
The IUPAC name of N'-(2-methyl-4-nitrophenyl)-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]oxamide (CID 16892131) is N'-(2-methyl-4-nitrophenyl)-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]oxamide.
What is the SMILES notation for N'-(2-methyl-4-nitrophenyl)-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]oxamide?
The canonical SMILES for N'-(2-methyl-4-nitrophenyl)-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]oxamide is Cc1cc([N+](=O)[O-])ccc1NC(=O)C(=O)NCCCc1ccc(N2CCCC2)cc1.
What is the InChIKey of N'-(2-methyl-4-nitrophenyl)-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]oxamide?
The InChIKey is JQWWIFAONWPSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-16-15-19(26(29)30)10-11-20(16)24-22(28)21(27)23-12-4-5-17-6-8-18(9-7-17)25-13-2-3-14-25/h6-11,15H,2-5,12-14H2,1H3,(H,23,27)(H,24,28).
What are the key properties of N'-(2-methyl-4-nitrophenyl)-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]oxamide?
N'-(2-methyl-4-nitrophenyl)-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]oxamide has a molecular weight of 410.47 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-methyl-4-nitrophenyl)-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]oxamide is sourced from PubChem (CID 16892131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).