N'-(2-methyl-4-nitrophenyl)-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]oxamide

C21H23N5O5 — CID 90521019

IUPACN'-(2-methyl-4-nitrophenyl)-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]oxamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)C(=O)NCC1CCN(C(=O)c2cccnc2)CC1
InChIInChI=1S/C21H23N5O5/c1-14-11-17(26(30)31)4-5-18(14)24-20(28)19(27)23-12-15-6-9-25(10-7-15)21(29)16-3-2-8-22-13-16/h2-5,8,11,13,15H,6-7,9-10,12H2,1H3,(H,23,27)(H,24,28)
InChIKeyXUGRLCMPKZLNSJ-UHFFFAOYSA-N
MW425.45 g/mol
LogP1.91
Rot. Bonds5

About N'-(2-methyl-4-nitrophenyl)-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]oxamide

N'-(2-methyl-4-nitrophenyl)-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]oxamide (PubChem CID 90521019) has the molecular formula C21H23N5O5 and a molecular weight of 425.45 g/mol. Its IUPAC name is N'-(2-methyl-4-nitrophenyl)-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]oxamide.

Molecular Properties

Compound NameN'-(2-methyl-4-nitrophenyl)-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]oxamide
PubChem CID90521019
Molecular FormulaC21H23N5O5
Molecular Weight425.45 g/mol
Exact Mass425.17
IUPAC NameN'-(2-methyl-4-nitrophenyl)-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]oxamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)C(=O)NCC1CCN(C(=O)c2cccnc2)CC1
InChIInChI=1S/C21H23N5O5/c1-14-11-17(26(30)31)4-5-18(14)24-20(28)19(27)23-12-15-6-9-25(10-7-15)21(29)16-3-2-8-22-13-16/h2-5,8,11,13,15H,6-7,9-10,12H2,1H3,(H,23,27)(H,24,28)
InChIKeyXUGRLCMPKZLNSJ-UHFFFAOYSA-N
XLogP1.91
TPSA134.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N'-(2-methyl-4-nitrophenyl)-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]oxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[1-(furan-3-carbonyl)piperidin-4-yl]methyl]-N'-(2-methyl-4-nitrophenyl)oxamide
CID 90521979
N'-(2-methoxyphenyl)-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]oxamide
CID 71786317
N'-(2,5-difluorophenyl)-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]oxamide
CID 90520998
N'-(2,5-dimethoxyphenyl)-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]oxamide
CID 90521021
N'-propan-2-yl-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]oxamide
CID 90520964
N'-(3-fluorophenyl)-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]oxamide
CID 90520979
N'-(2-methyl-4-nitrophenyl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide
CID 121109828
N-[[1-(4-nitrobenzoyl)piperidin-4-yl]methyl]-N'-phenyloxamide
CID 3126779
N'-cycloheptyl-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]oxamide
CID 90520980
1-ethyl-3-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]urea
CID 90521465
N'-[(4-chlorophenyl)methyl]-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]oxamide
CID 71786323
3-methyl-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]butanamide
CID 90521307

Frequently Asked Questions

What is the IUPAC name of N'-(2-methyl-4-nitrophenyl)-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]oxamide?
The IUPAC name of N'-(2-methyl-4-nitrophenyl)-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]oxamide (CID 90521019) is N'-(2-methyl-4-nitrophenyl)-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]oxamide.
What is the SMILES notation for N'-(2-methyl-4-nitrophenyl)-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]oxamide?
The canonical SMILES for N'-(2-methyl-4-nitrophenyl)-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]oxamide is Cc1cc([N+](=O)[O-])ccc1NC(=O)C(=O)NCC1CCN(C(=O)c2cccnc2)CC1.
What is the InChIKey of N'-(2-methyl-4-nitrophenyl)-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]oxamide?
The InChIKey is XUGRLCMPKZLNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O5/c1-14-11-17(26(30)31)4-5-18(14)24-20(28)19(27)23-12-15-6-9-25(10-7-15)21(29)16-3-2-8-22-13-16/h2-5,8,11,13,15H,6-7,9-10,12H2,1H3,(H,23,27)(H,24,28).
What are the key properties of N'-(2-methyl-4-nitrophenyl)-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]oxamide?
N'-(2-methyl-4-nitrophenyl)-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]oxamide has a molecular weight of 425.45 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-methyl-4-nitrophenyl)-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]oxamide is sourced from PubChem (CID 90521019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).