N'-(4-methyl-2-nitrophenyl)-N-[[1-(oxan-4-yl)piperidin-4-yl]methyl]oxamide

C20H28N4O5 — CID 121109687

IUPACN'-(4-methyl-2-nitrophenyl)-N-[[1-(oxan-4-yl)piperidin-4-yl]methyl]oxamide
SMILESCc1ccc(NC(=O)C(=O)NCC2CCN(C3CCOCC3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H28N4O5/c1-14-2-3-17(18(12-14)24(27)28)22-20(26)19(25)21-13-15-4-8-23(9-5-15)16-6-10-29-11-7-16/h2-3,12,15-16H,4-11,13H2,1H3,(H,21,25)(H,22,26)
InChIKeyYRBKMRSRMVJBJJ-UHFFFAOYSA-N
MW404.47 g/mol
LogP1.85
Rot. Bonds5

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

N'-(4-methyl-2-nitrophenyl)-N-[[1-(oxan-4-yl)piperidin-4-yl]methyl]oxamide (PubChem CID 121109687) has the molecular formula C20H28N4O5 and a molecular weight of 404.47 g/mol. Its IUPAC name is N'-(4-methyl-2-nitrophenyl)-N-[[1-(oxan-4-yl)piperidin-4-yl]methyl]oxamide.

Molecular Properties

Compound NameN'-(4-methyl-2-nitrophenyl)-N-[[1-(oxan-4-yl)piperidin-4-yl]methyl]oxamide
PubChem CID121109687
Molecular FormulaC20H28N4O5
Molecular Weight404.47 g/mol
Exact Mass404.21
IUPAC NameN'-(4-methyl-2-nitrophenyl)-N-[[1-(oxan-4-yl)piperidin-4-yl]methyl]oxamide
SMILESCc1ccc(NC(=O)C(=O)NCC2CCN(C3CCOCC3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H28N4O5/c1-14-2-3-17(18(12-14)24(27)28)22-20(26)19(25)21-13-15-4-8-23(9-5-15)16-6-10-29-11-7-16/h2-3,12,15-16H,4-11,13H2,1H3,(H,21,25)(H,22,26)
InChIKeyYRBKMRSRMVJBJJ-UHFFFAOYSA-N
XLogP1.85
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 51.85
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'}

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Related Compounds

N-[[1-(furan-2-ylmethyl)piperidin-4-yl]methyl]-N'-(4-methyl-2-nitrophenyl)oxamide
CID 16887318
N'-(2-cyanophenyl)-N-[[1-(oxan-4-yl)piperidin-4-yl]methyl]oxamide
CID 91624117
N'-(2-ethoxyphenyl)-N-[[1-(oxan-4-yl)piperidin-4-yl]methyl]oxamide
CID 121109673
N'-(2-methyl-4-nitrophenyl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide
CID 121109828
N'-(2-methylpropyl)-N-[[1-(oxan-4-yl)piperidin-4-yl]methyl]oxamide
CID 121109641
N'-(4-methyl-2-nitrophenyl)-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]oxamide
CID 16891617
N-[(1-cyclopentylpiperidin-4-yl)methyl]-N'-(3,5-dimethylphenyl)oxamide
CID 16886755
N-[2-methoxy-2-(2-methylphenyl)ethyl]-N'-(4-methyl-2-nitrophenyl)oxamide
CID 90598990
4-amino-N-(4-methyl-2-nitrophenyl)oxane-4-carboxamide
CID 115293950
[4-[(4-methyl-2-nitroanilino)methyl]piperidin-1-yl]-phenylmethanone
CID 133340616
N-[(1-cyclopentylpiperidin-4-yl)methyl]-N'-(2-ethylphenyl)oxamide
CID 16886788
N'-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-7-yl]-N-[[1-(oxan-4-yl)piperidin-4-yl]methyl]oxamide
CID 121109702

Frequently Asked Questions

What is the IUPAC name of N'-(4-methyl-2-nitrophenyl)-N-[[1-(oxan-4-yl)piperidin-4-yl]methyl]oxamide?
The IUPAC name of N'-(4-methyl-2-nitrophenyl)-N-[[1-(oxan-4-yl)piperidin-4-yl]methyl]oxamide (CID 121109687) is N'-(4-methyl-2-nitrophenyl)-N-[[1-(oxan-4-yl)piperidin-4-yl]methyl]oxamide.
What is the SMILES notation for N'-(4-methyl-2-nitrophenyl)-N-[[1-(oxan-4-yl)piperidin-4-yl]methyl]oxamide?
The canonical SMILES for N'-(4-methyl-2-nitrophenyl)-N-[[1-(oxan-4-yl)piperidin-4-yl]methyl]oxamide is Cc1ccc(NC(=O)C(=O)NCC2CCN(C3CCOCC3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of N'-(4-methyl-2-nitrophenyl)-N-[[1-(oxan-4-yl)piperidin-4-yl]methyl]oxamide?
The InChIKey is YRBKMRSRMVJBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O5/c1-14-2-3-17(18(12-14)24(27)28)22-20(26)19(25)21-13-15-4-8-23(9-5-15)16-6-10-29-11-7-16/h2-3,12,15-16H,4-11,13H2,1H3,(H,21,25)(H,22,26).
What are the key properties of N'-(4-methyl-2-nitrophenyl)-N-[[1-(oxan-4-yl)piperidin-4-yl]methyl]oxamide?
N'-(4-methyl-2-nitrophenyl)-N-[[1-(oxan-4-yl)piperidin-4-yl]methyl]oxamide has a molecular weight of 404.47 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-methyl-2-nitrophenyl)-N-[[1-(oxan-4-yl)piperidin-4-yl]methyl]oxamide is sourced from PubChem (CID 121109687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).