N-[3-(dimethylcarbamoyl)phenyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide

C22H26N4O4 — CID 55529341

IUPACN-[3-(dimethylcarbamoyl)phenyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
SMILESCC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)Nc2cccc(C(=O)N(C)C)c2)CC1
InChIInChI=1S/C22H26N4O4/c1-15-9-11-25(12-10-15)20-8-7-18(26(29)30)14-19(20)21(27)23-17-6-4-5-16(13-17)22(28)24(2)3/h4-8,13-15H,9-12H2,1-3H3,(H,23,27)
InChIKeyIMTBLSXCDCKCRG-UHFFFAOYSA-N
MW410.47 g/mol
LogP3.79
Rot. Bonds5

About N-[3-(dimethylcarbamoyl)phenyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide

N-[3-(dimethylcarbamoyl)phenyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide (PubChem CID 55529341) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is N-[3-(dimethylcarbamoyl)phenyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(dimethylcarbamoyl)phenyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
PubChem CID55529341
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC NameN-[3-(dimethylcarbamoyl)phenyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
SMILESCC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)Nc2cccc(C(=O)N(C)C)c2)CC1
InChIInChI=1S/C22H26N4O4/c1-15-9-11-25(12-10-15)20-8-7-18(26(29)30)14-19(20)21(27)23-17-6-4-5-16(13-17)22(28)24(2)3/h4-8,13-15H,9-12H2,1-3H3,(H,23,27)
InChIKeyIMTBLSXCDCKCRG-UHFFFAOYSA-N
XLogP3.79
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

N-(3-chlorophenyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 2906813
3-[[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]carbamothioylamino]benzoic acid
CID 28688294
N-(4-carbamoylphenyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 26252989
N-[3-(ethylcarbamoyl)phenyl]-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 51150163
N-(3,4-dimethoxyphenyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 26364765
N-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 23095276
N-[3-(methylcarbamoyl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 18084314
2-methyl-3-[[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]amino]benzoic acid
CID 28674359
N-(2-hydroxyethyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 78794586
2-(azepan-1-yl)-N-(3-methylphenyl)-5-nitrobenzamide
CID 2948692
N-[3-(dimethylcarbamoyl)phenyl]-3,5-dinitrobenzamide
CID 17231768
N-(2,4-difluorophenyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 9209368

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylcarbamoyl)phenyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide?
The IUPAC name of N-[3-(dimethylcarbamoyl)phenyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide (CID 55529341) is N-[3-(dimethylcarbamoyl)phenyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide.
What is the SMILES notation for N-[3-(dimethylcarbamoyl)phenyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide?
The canonical SMILES for N-[3-(dimethylcarbamoyl)phenyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide is CC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)Nc2cccc(C(=O)N(C)C)c2)CC1.
What is the InChIKey of N-[3-(dimethylcarbamoyl)phenyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide?
The InChIKey is IMTBLSXCDCKCRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-15-9-11-25(12-10-15)20-8-7-18(26(29)30)14-19(20)21(27)23-17-6-4-5-16(13-17)22(28)24(2)3/h4-8,13-15H,9-12H2,1-3H3,(H,23,27).
What are the key properties of N-[3-(dimethylcarbamoyl)phenyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide?
N-[3-(dimethylcarbamoyl)phenyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide has a molecular weight of 410.47 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylcarbamoyl)phenyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide is sourced from PubChem (CID 55529341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).