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

C23H29N3O4 — CID 55599200

IUPACN-[[2-(ethoxymethyl)phenyl]methyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
SMILESCCOCc1ccccc1CNC(=O)c1cc([N+](=O)[O-])ccc1N1CCC(C)CC1
InChIInChI=1S/C23H29N3O4/c1-3-30-16-19-7-5-4-6-18(19)15-24-23(27)21-14-20(26(28)29)8-9-22(21)25-12-10-17(2)11-13-25/h4-9,14,17H,3,10-13,15-16H2,1-2H3,(H,24,27)
InChIKeyUCVSFSVXBCIUQB-UHFFFAOYSA-N
MW411.50 g/mol
LogP4.30
Rot. Bonds8

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

N-[[2-(ethoxymethyl)phenyl]methyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide (PubChem CID 55599200) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is N-[[2-(ethoxymethyl)phenyl]methyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide.

Molecular Properties

Compound NameN-[[2-(ethoxymethyl)phenyl]methyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
PubChem CID55599200
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC NameN-[[2-(ethoxymethyl)phenyl]methyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
SMILESCCOCc1ccccc1CNC(=O)c1cc([N+](=O)[O-])ccc1N1CCC(C)CC1
InChIInChI=1S/C23H29N3O4/c1-3-30-16-19-7-5-4-6-18(19)15-24-23(27)21-14-20(26(28)29)8-9-22(21)25-12-10-17(2)11-13-25/h4-9,14,17H,3,10-13,15-16H2,1-2H3,(H,24,27)
InChIKeyUCVSFSVXBCIUQB-UHFFFAOYSA-N
XLogP4.30
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.30
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-[[2-(ethoxymethyl)phenyl]methyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 55600348
2-(4-methylpiperidin-1-yl)-5-nitro-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]benzamide
CID 55780521
N-(2-hydroxyethyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 78794586
methyl 2-methyl-5-[[[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]amino]methyl]furan-3-carboxylate
CID 55612380
N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 24504883
2-(4-methylpiperidin-1-yl)-N-(2-morpholin-4-ylethyl)-5-nitrobenzamide
CID 26244501
N-methyl-2-(3-methylpyrrolidin-1-yl)-5-nitrobenzamide
CID 86879051
2-(4-methylpiperidin-1-yl)-5-nitro-N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]benzamide
CID 46582038
N'-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]-1H-indole-3-carbohydrazide
CID 27691538
2,5-dimethyl-N'-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]furan-3-carbohydrazide
CID 40676199
5-nitro-N-[[3-(phenylmethoxymethyl)phenyl]methyl]-2-pyrrolidin-1-ylbenzamide
CID 60556393
2-(4-methylpiperidin-1-yl)-5-nitro-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide
CID 134000473

Frequently Asked Questions

What is the IUPAC name of N-[[2-(ethoxymethyl)phenyl]methyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide?
The IUPAC name of N-[[2-(ethoxymethyl)phenyl]methyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide (CID 55599200) is N-[[2-(ethoxymethyl)phenyl]methyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide.
What is the SMILES notation for N-[[2-(ethoxymethyl)phenyl]methyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide?
The canonical SMILES for N-[[2-(ethoxymethyl)phenyl]methyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide is CCOCc1ccccc1CNC(=O)c1cc([N+](=O)[O-])ccc1N1CCC(C)CC1.
What is the InChIKey of N-[[2-(ethoxymethyl)phenyl]methyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide?
The InChIKey is UCVSFSVXBCIUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-3-30-16-19-7-5-4-6-18(19)15-24-23(27)21-14-20(26(28)29)8-9-22(21)25-12-10-17(2)11-13-25/h4-9,14,17H,3,10-13,15-16H2,1-2H3,(H,24,27).
What are the key properties of N-[[2-(ethoxymethyl)phenyl]methyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide?
N-[[2-(ethoxymethyl)phenyl]methyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide has a molecular weight of 411.50 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(ethoxymethyl)phenyl]methyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide is sourced from PubChem (CID 55599200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).