3-[4-(hydroxymethyl)piperidin-1-yl]-N-(2-methyl-5-nitrophenyl)propanamide

C16H23N3O4 — CID 110899307

IUPAC3-[4-(hydroxymethyl)piperidin-1-yl]-N-(2-methyl-5-nitrophenyl)propanamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)CCN1CCC(CO)CC1
InChIInChI=1S/C16H23N3O4/c1-12-2-3-14(19(22)23)10-15(12)17-16(21)6-9-18-7-4-13(11-20)5-8-18/h2-3,10,13,20H,4-9,11H2,1H3,(H,17,21)
InChIKeyOZUMEPAHFFLZLK-UHFFFAOYSA-N
MW321.38 g/mol
LogP1.94
Rot. Bonds6

About 3-[4-(hydroxymethyl)piperidin-1-yl]-N-(2-methyl-5-nitrophenyl)propanamide

3-[4-(hydroxymethyl)piperidin-1-yl]-N-(2-methyl-5-nitrophenyl)propanamide (PubChem CID 110899307) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is 3-[4-(hydroxymethyl)piperidin-1-yl]-N-(2-methyl-5-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-[4-(hydroxymethyl)piperidin-1-yl]-N-(2-methyl-5-nitrophenyl)propanamide
PubChem CID110899307
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name3-[4-(hydroxymethyl)piperidin-1-yl]-N-(2-methyl-5-nitrophenyl)propanamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)CCN1CCC(CO)CC1
InChIInChI=1S/C16H23N3O4/c1-12-2-3-14(19(22)23)10-15(12)17-16(21)6-9-18-7-4-13(11-20)5-8-18/h2-3,10,13,20H,4-9,11H2,1H3,(H,17,21)
InChIKeyOZUMEPAHFFLZLK-UHFFFAOYSA-N
XLogP1.94
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.94
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

1-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]piperidine-4-carboxylic acid;hydrochloride
CID 119907912
3-[4-(1-hydroxyethyl)piperidin-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide
CID 111113845
1-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 55856375
N-(2-methyl-5-nitrophenyl)-3-[4-(3-nitrophenyl)piperazin-1-yl]propanamide
CID 55843135
1-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119909354
N-(2-methyl-5-nitrophenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 46628946
N,N'-bis(2-methyl-5-nitrophenyl)nonanediamide
CID 4508002
N-(2-methyl-5-nitrophenyl)-2-piperidin-4-ylacetamide
CID 61029345
3-chloro-N-(2-methyl-5-nitrophenyl)propanamide
CID 4159134
3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide
CID 110921497
(3S)-1-methyl-N-(2-methyl-5-nitrophenyl)piperidine-3-carboxamide
CID 99970167
1-methyl-N-(2-methyl-5-nitrophenyl)piperidine-4-carboxamide
CID 99817602

Frequently Asked Questions

What is the IUPAC name of 3-[4-(hydroxymethyl)piperidin-1-yl]-N-(2-methyl-5-nitrophenyl)propanamide?
The IUPAC name of 3-[4-(hydroxymethyl)piperidin-1-yl]-N-(2-methyl-5-nitrophenyl)propanamide (CID 110899307) is 3-[4-(hydroxymethyl)piperidin-1-yl]-N-(2-methyl-5-nitrophenyl)propanamide.
What is the SMILES notation for 3-[4-(hydroxymethyl)piperidin-1-yl]-N-(2-methyl-5-nitrophenyl)propanamide?
The canonical SMILES for 3-[4-(hydroxymethyl)piperidin-1-yl]-N-(2-methyl-5-nitrophenyl)propanamide is Cc1ccc([N+](=O)[O-])cc1NC(=O)CCN1CCC(CO)CC1.
What is the InChIKey of 3-[4-(hydroxymethyl)piperidin-1-yl]-N-(2-methyl-5-nitrophenyl)propanamide?
The InChIKey is OZUMEPAHFFLZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-12-2-3-14(19(22)23)10-15(12)17-16(21)6-9-18-7-4-13(11-20)5-8-18/h2-3,10,13,20H,4-9,11H2,1H3,(H,17,21).
What are the key properties of 3-[4-(hydroxymethyl)piperidin-1-yl]-N-(2-methyl-5-nitrophenyl)propanamide?
3-[4-(hydroxymethyl)piperidin-1-yl]-N-(2-methyl-5-nitrophenyl)propanamide has a molecular weight of 321.38 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(hydroxymethyl)piperidin-1-yl]-N-(2-methyl-5-nitrophenyl)propanamide is sourced from PubChem (CID 110899307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).