N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide

C24H26N4O5 — CID 38333011

IUPACN-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
SMILESCC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)Nc2ccc(CN3C(=O)CCC3=O)cc2)CC1
InChIInChI=1S/C24H26N4O5/c1-16-10-12-26(13-11-16)21-7-6-19(28(32)33)14-20(21)24(31)25-18-4-2-17(3-5-18)15-27-22(29)8-9-23(27)30/h2-7,14,16H,8-13,15H2,1H3,(H,25,31)
InChIKeyKDUSRLIWTPJCQG-UHFFFAOYSA-N
MW450.50 g/mol
LogP3.73
Rot. Bonds6

About N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide

N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide (PubChem CID 38333011) has the molecular formula C24H26N4O5 and a molecular weight of 450.50 g/mol. Its IUPAC name is N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
PubChem CID38333011
Molecular FormulaC24H26N4O5
Molecular Weight450.50 g/mol
Exact Mass450.19
IUPAC NameN-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
SMILESCC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)Nc2ccc(CN3C(=O)CCC3=O)cc2)CC1
InChIInChI=1S/C24H26N4O5/c1-16-10-12-26(13-11-16)21-7-6-19(28(32)33)14-20(21)24(31)25-18-4-2-17(3-5-18)15-27-22(29)8-9-23(27)30/h2-7,14,16H,8-13,15H2,1H3,(H,25,31)
InChIKeyKDUSRLIWTPJCQG-UHFFFAOYSA-N
XLogP3.73
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-(4-carbamoylphenyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 26252989
N-(3-chlorophenyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 2906813
N-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 23095276
N-(3,4-dimethoxyphenyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 26364765
2-(4-benzylpiperidin-1-yl)-N-(4-ethylphenyl)-5-nitrobenzamide
CID 3609597
N-(2-hydroxyethyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 78794586
2-methyl-3-[[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]amino]benzoic acid
CID 28674359
N-[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 28674406
N-[3-(dimethylcarbamoyl)phenyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 55529341
N-(2,4-difluorophenyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 9209368
N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 55534402
N-(2,5-difluorophenyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 26360859

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide?
The IUPAC name of N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide (CID 38333011) is N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide.
What is the SMILES notation for N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide?
The canonical SMILES for N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide is CC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)Nc2ccc(CN3C(=O)CCC3=O)cc2)CC1.
What is the InChIKey of N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide?
The InChIKey is KDUSRLIWTPJCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O5/c1-16-10-12-26(13-11-16)21-7-6-19(28(32)33)14-20(21)24(31)25-18-4-2-17(3-5-18)15-27-22(29)8-9-23(27)30/h2-7,14,16H,8-13,15H2,1H3,(H,25,31).
What are the key properties of N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide?
N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide has a molecular weight of 450.50 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide is sourced from PubChem (CID 38333011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).