N-ethyl-N-(2-hydroxyethyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide

C17H25N3O4 — CID 110878608

IUPACN-ethyl-N-(2-hydroxyethyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
SMILESCCN(CCO)C(=O)c1cc([N+](=O)[O-])ccc1N1CCC(C)CC1
InChIInChI=1S/C17H25N3O4/c1-3-18(10-11-21)17(22)15-12-14(20(23)24)4-5-16(15)19-8-6-13(2)7-9-19/h4-5,12-13,21H,3,6-11H2,1-2H3
InChIKeyIHPJWGZHNWLZDV-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.29
Rot. Bonds6

About N-ethyl-N-(2-hydroxyethyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide

N-ethyl-N-(2-hydroxyethyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide (PubChem CID 110878608) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is N-ethyl-N-(2-hydroxyethyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide.

Molecular Properties

Compound NameN-ethyl-N-(2-hydroxyethyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
PubChem CID110878608
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC NameN-ethyl-N-(2-hydroxyethyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
SMILESCCN(CCO)C(=O)c1cc([N+](=O)[O-])ccc1N1CCC(C)CC1
InChIInChI=1S/C17H25N3O4/c1-3-18(10-11-21)17(22)15-12-14(20(23)24)4-5-16(15)19-8-6-13(2)7-9-19/h4-5,12-13,21H,3,6-11H2,1-2H3
InChIKeyIHPJWGZHNWLZDV-UHFFFAOYSA-N
XLogP2.29
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.29
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,N-diethyl-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 102603226
N-(2-hydroxyethyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 78794586
[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanol
CID 28963351
2-(4-methylpiperidin-1-yl)-N-(2-morpholin-4-ylethyl)-5-nitrobenzamide
CID 26244501
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 55653108
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 27788198
(4-methylpiperidin-1-yl)-(5-nitro-2-piperidin-1-ylphenyl)methanone
CID 51143218
1-[2-[4-(hydroxymethyl)piperidin-1-yl]-5-nitrophenyl]ethanone
CID 62873398
2,5-dimethyl-N'-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]furan-3-carbohydrazide
CID 40676199
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate
CID 7649633
N-(1,3-benzothiazol-2-yl)-N-methyl-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 34254494
N-[[2-(ethoxymethyl)phenyl]methyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 55599200

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-(2-hydroxyethyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide?
The IUPAC name of N-ethyl-N-(2-hydroxyethyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide (CID 110878608) is N-ethyl-N-(2-hydroxyethyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide.
What is the SMILES notation for N-ethyl-N-(2-hydroxyethyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide?
The canonical SMILES for N-ethyl-N-(2-hydroxyethyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide is CCN(CCO)C(=O)c1cc([N+](=O)[O-])ccc1N1CCC(C)CC1.
What is the InChIKey of N-ethyl-N-(2-hydroxyethyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide?
The InChIKey is IHPJWGZHNWLZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-3-18(10-11-21)17(22)15-12-14(20(23)24)4-5-16(15)19-8-6-13(2)7-9-19/h4-5,12-13,21H,3,6-11H2,1-2H3.
What are the key properties of N-ethyl-N-(2-hydroxyethyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide?
N-ethyl-N-(2-hydroxyethyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide has a molecular weight of 335.40 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-(2-hydroxyethyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide is sourced from PubChem (CID 110878608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).