N-(3,4-dimethoxyphenyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide

C21H25N3O5 — CID 26364765

IUPACN-(3,4-dimethoxyphenyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
SMILESCOc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCC(C)CC2)cc1OC
InChIInChI=1S/C21H25N3O5/c1-14-8-10-23(11-9-14)18-6-5-16(24(26)27)13-17(18)21(25)22-15-4-7-19(28-2)20(12-15)29-3/h4-7,12-14H,8-11H2,1-3H3,(H,22,25)
InChIKeyHOVSOPIIYYWCQD-UHFFFAOYSA-N
MW399.45 g/mol
LogP4.10
Rot. Bonds6

About N-(3,4-dimethoxyphenyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide

N-(3,4-dimethoxyphenyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide (PubChem CID 26364765) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
PubChem CID26364765
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC NameN-(3,4-dimethoxyphenyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
SMILESCOc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCC(C)CC2)cc1OC
InChIInChI=1S/C21H25N3O5/c1-14-8-10-23(11-9-14)18-6-5-16(24(26)27)13-17(18)21(25)22-15-4-7-19(28-2)20(12-15)29-3/h4-7,12-14H,8-11H2,1-3H3,(H,22,25)
InChIKeyHOVSOPIIYYWCQD-UHFFFAOYSA-N
XLogP4.10
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 54.10
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'}

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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-(dimethylcarbamoyl)phenyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 55529341
N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 38333011
N-(2,4-difluorophenyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 9209368
N-[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 23101086
N-(2,5-difluorophenyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 26360859
N-(2-hydroxyethyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 78794586
3-[[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]carbamothioylamino]benzoic acid
CID 28688294
N-[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 28674406
2-methyl-3-[[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]amino]benzoic acid
CID 28674359

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide (CID 26364765) is N-(3,4-dimethoxyphenyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide is COc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCC(C)CC2)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide?
The InChIKey is HOVSOPIIYYWCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-14-8-10-23(11-9-14)18-6-5-16(24(26)27)13-17(18)21(25)22-15-4-7-19(28-2)20(12-15)29-3/h4-7,12-14H,8-11H2,1-3H3,(H,22,25).
What are the key properties of N-(3,4-dimethoxyphenyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide?
N-(3,4-dimethoxyphenyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide has a molecular weight of 399.45 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide is sourced from PubChem (CID 26364765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).