N-(2-hydroxypropyl)-5-nitro-2-piperidin-1-ylbenzamide

C15H21N3O4 — CID 78800109

IUPACN-(2-hydroxypropyl)-5-nitro-2-piperidin-1-ylbenzamide
SMILESCC(O)CNC(=O)c1cc([N+](=O)[O-])ccc1N1CCCCC1
InChIInChI=1S/C15H21N3O4/c1-11(19)10-16-15(20)13-9-12(18(21)22)5-6-14(13)17-7-3-2-4-8-17/h5-6,9,11,19H,2-4,7-8,10H2,1H3,(H,16,20)
InChIKeyDUXFCVLDWGGXQD-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.70
Rot. Bonds5

About N-(2-hydroxypropyl)-5-nitro-2-piperidin-1-ylbenzamide

N-(2-hydroxypropyl)-5-nitro-2-piperidin-1-ylbenzamide (PubChem CID 78800109) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is N-(2-hydroxypropyl)-5-nitro-2-piperidin-1-ylbenzamide.

Molecular Properties

Compound NameN-(2-hydroxypropyl)-5-nitro-2-piperidin-1-ylbenzamide
PubChem CID78800109
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC NameN-(2-hydroxypropyl)-5-nitro-2-piperidin-1-ylbenzamide
SMILESCC(O)CNC(=O)c1cc([N+](=O)[O-])ccc1N1CCCCC1
InChIInChI=1S/C15H21N3O4/c1-11(19)10-16-15(20)13-9-12(18(21)22)5-6-14(13)17-7-3-2-4-8-17/h5-6,9,11,19H,2-4,7-8,10H2,1H3,(H,16,20)
InChIKeyDUXFCVLDWGGXQD-UHFFFAOYSA-N
XLogP1.70
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.70
H-Bond Donors ≤ 52
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

5-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]-2-piperidin-1-ylbenzamide
CID 26378988
5-nitro-N-(2-phenylpropyl)-2-pyrrolidin-1-ylbenzamide
CID 55337765
N-[3-(butan-2-ylamino)-3-oxopropyl]-5-nitro-2-piperidin-1-ylbenzamide
CID 55948412
N-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]-5-nitro-2-piperidin-1-ylbenzamide
CID 97020028
N-(2-morpholin-4-yl-2-phenylethyl)-5-nitro-2-piperidin-1-ylbenzamide
CID 55574744
5-nitro-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-2-pyrrolidin-1-ylbenzamide
CID 55466291
5-nitro-2-piperidin-1-yl-N-(1-pyridin-4-ylethyl)benzamide
CID 78775617
N-cyclooctyl-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 56777624
N-[(3-fluorophenyl)methyl]-5-nitro-2-piperidin-1-ylbenzamide
CID 55595706
N,N-diethyl-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 102603226
N-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 55961980
5-nitro-2-piperidin-1-yl-N-(2-thiophen-2-ylethyl)benzamide
CID 26313236

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxypropyl)-5-nitro-2-piperidin-1-ylbenzamide?
The IUPAC name of N-(2-hydroxypropyl)-5-nitro-2-piperidin-1-ylbenzamide (CID 78800109) is N-(2-hydroxypropyl)-5-nitro-2-piperidin-1-ylbenzamide.
What is the SMILES notation for N-(2-hydroxypropyl)-5-nitro-2-piperidin-1-ylbenzamide?
The canonical SMILES for N-(2-hydroxypropyl)-5-nitro-2-piperidin-1-ylbenzamide is CC(O)CNC(=O)c1cc([N+](=O)[O-])ccc1N1CCCCC1.
What is the InChIKey of N-(2-hydroxypropyl)-5-nitro-2-piperidin-1-ylbenzamide?
The InChIKey is DUXFCVLDWGGXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4/c1-11(19)10-16-15(20)13-9-12(18(21)22)5-6-14(13)17-7-3-2-4-8-17/h5-6,9,11,19H,2-4,7-8,10H2,1H3,(H,16,20).
What are the key properties of N-(2-hydroxypropyl)-5-nitro-2-piperidin-1-ylbenzamide?
N-(2-hydroxypropyl)-5-nitro-2-piperidin-1-ylbenzamide has a molecular weight of 307.35 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxypropyl)-5-nitro-2-piperidin-1-ylbenzamide is sourced from PubChem (CID 78800109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).