3-[4-(1-hydroxyethyl)piperidin-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide

C17H25N3O4 — CID 111113845

IUPAC3-[4-(1-hydroxyethyl)piperidin-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)CCN1CCC(C(C)O)CC1
InChIInChI=1S/C17H25N3O4/c1-12-11-15(20(23)24)3-4-16(12)18-17(22)7-10-19-8-5-14(6-9-19)13(2)21/h3-4,11,13-14,21H,5-10H2,1-2H3,(H,18,22)
InChIKeyTVDXPRNEGMTGOA-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.32
Rot. Bonds6

About 3-[4-(1-hydroxyethyl)piperidin-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide

3-[4-(1-hydroxyethyl)piperidin-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide (PubChem CID 111113845) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is 3-[4-(1-hydroxyethyl)piperidin-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-[4-(1-hydroxyethyl)piperidin-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide
PubChem CID111113845
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Name3-[4-(1-hydroxyethyl)piperidin-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)CCN1CCC(C(C)O)CC1
InChIInChI=1S/C17H25N3O4/c1-12-11-15(20(23)24)3-4-16(12)18-17(22)7-10-19-8-5-14(6-9-19)13(2)21/h3-4,11,13-14,21H,5-10H2,1-2H3,(H,18,22)
InChIKeyTVDXPRNEGMTGOA-UHFFFAOYSA-N
XLogP2.32
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-(hydroxymethyl)piperidin-1-yl]-N-(2-methyl-5-nitrophenyl)propanamide
CID 110899307
3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide
CID 110921497
1-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]piperidine-4-carboxylic acid;hydrochloride
CID 119907912
3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide
CID 33397551
N-(2,4-dimethylphenyl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]acetamide
CID 103657286
5-amino-4-methyl-N-(2-methyl-4-nitrophenyl)pentanamide
CID 82011572
3-amino-N-(2-methyl-4-nitrophenyl)propanamide
CID 43424697
N-(2-methyl-5-nitrophenyl)-3-[4-(3-nitrophenyl)piperazin-1-yl]propanamide
CID 55843135
N-(2-methyl-4-nitrophenyl)-3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide
CID 19242052
3-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide
CID 112810322
1-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 55856375
methyl 4-(2-methyl-4-nitroanilino)-4-oxobutanoate
CID 2844064

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-hydroxyethyl)piperidin-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide?
The IUPAC name of 3-[4-(1-hydroxyethyl)piperidin-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide (CID 111113845) is 3-[4-(1-hydroxyethyl)piperidin-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide.
What is the SMILES notation for 3-[4-(1-hydroxyethyl)piperidin-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide?
The canonical SMILES for 3-[4-(1-hydroxyethyl)piperidin-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide is Cc1cc([N+](=O)[O-])ccc1NC(=O)CCN1CCC(C(C)O)CC1.
What is the InChIKey of 3-[4-(1-hydroxyethyl)piperidin-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide?
The InChIKey is TVDXPRNEGMTGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-12-11-15(20(23)24)3-4-16(12)18-17(22)7-10-19-8-5-14(6-9-19)13(2)21/h3-4,11,13-14,21H,5-10H2,1-2H3,(H,18,22).
What are the key properties of 3-[4-(1-hydroxyethyl)piperidin-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide?
3-[4-(1-hydroxyethyl)piperidin-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide has a molecular weight of 335.40 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-hydroxyethyl)piperidin-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide is sourced from PubChem (CID 111113845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).