N-[(3-hydroxyoxolan-3-yl)methyl]-3-nitro-4-piperidin-1-ylbenzamide

C17H23N3O5 — CID 71909801

IUPACN-[(3-hydroxyoxolan-3-yl)methyl]-3-nitro-4-piperidin-1-ylbenzamide
SMILESO=C(NCC1(O)CCOC1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H23N3O5/c21-16(18-11-17(22)6-9-25-12-17)13-4-5-14(15(10-13)20(23)24)19-7-2-1-3-8-19/h4-5,10,22H,1-3,6-9,11-12H2,(H,18,21)
InChIKeyCSQLQTLVGFVMEO-UHFFFAOYSA-N
MW349.39 g/mol
LogP1.47
Rot. Bonds5

About N-[(3-hydroxyoxolan-3-yl)methyl]-3-nitro-4-piperidin-1-ylbenzamide

N-[(3-hydroxyoxolan-3-yl)methyl]-3-nitro-4-piperidin-1-ylbenzamide (PubChem CID 71909801) has the molecular formula C17H23N3O5 and a molecular weight of 349.39 g/mol. Its IUPAC name is N-[(3-hydroxyoxolan-3-yl)methyl]-3-nitro-4-piperidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[(3-hydroxyoxolan-3-yl)methyl]-3-nitro-4-piperidin-1-ylbenzamide
PubChem CID71909801
Molecular FormulaC17H23N3O5
Molecular Weight349.39 g/mol
Exact Mass349.16
IUPAC NameN-[(3-hydroxyoxolan-3-yl)methyl]-3-nitro-4-piperidin-1-ylbenzamide
SMILESO=C(NCC1(O)CCOC1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H23N3O5/c21-16(18-11-17(22)6-9-25-12-17)13-4-5-14(15(10-13)20(23)24)19-7-2-1-3-8-19/h4-5,10,22H,1-3,6-9,11-12H2,(H,18,21)
InChIKeyCSQLQTLVGFVMEO-UHFFFAOYSA-N
XLogP1.47
TPSA104.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-[4-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]oxan-4-yl]acetic acid
CID 119214959
N-(1-adamantylmethyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 7921292
3-nitro-N-(oxolan-2-ylmethyl)-4-piperidin-1-ylbenzamide
CID 15995929
N-ethyl-4-morpholin-4-yl-3-nitrobenzamide
CID 18162145
N-(2-amino-2-methylpropyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 119627218
N-[2-(cycloheptylamino)ethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 119619877
3-nitro-4-piperidin-1-yl-N-propan-2-ylbenzamide
CID 4806694
4-morpholin-4-yl-3-nitro-N-(4-piperidin-1-ylphenyl)benzamide
CID 4810767
N-(4-carbamoylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 26253023
3-nitro-N-(2-phenylethyl)-4-pyrrolidin-1-ylbenzamide
CID 8893935
4-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]-2-nitrobenzamide
CID 103849499
N-(2-acetamidoethyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 30596526

Frequently Asked Questions

What is the IUPAC name of N-[(3-hydroxyoxolan-3-yl)methyl]-3-nitro-4-piperidin-1-ylbenzamide?
The IUPAC name of N-[(3-hydroxyoxolan-3-yl)methyl]-3-nitro-4-piperidin-1-ylbenzamide (CID 71909801) is N-[(3-hydroxyoxolan-3-yl)methyl]-3-nitro-4-piperidin-1-ylbenzamide.
What is the SMILES notation for N-[(3-hydroxyoxolan-3-yl)methyl]-3-nitro-4-piperidin-1-ylbenzamide?
The canonical SMILES for N-[(3-hydroxyoxolan-3-yl)methyl]-3-nitro-4-piperidin-1-ylbenzamide is O=C(NCC1(O)CCOC1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(3-hydroxyoxolan-3-yl)methyl]-3-nitro-4-piperidin-1-ylbenzamide?
The InChIKey is CSQLQTLVGFVMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O5/c21-16(18-11-17(22)6-9-25-12-17)13-4-5-14(15(10-13)20(23)24)19-7-2-1-3-8-19/h4-5,10,22H,1-3,6-9,11-12H2,(H,18,21).
What are the key properties of N-[(3-hydroxyoxolan-3-yl)methyl]-3-nitro-4-piperidin-1-ylbenzamide?
N-[(3-hydroxyoxolan-3-yl)methyl]-3-nitro-4-piperidin-1-ylbenzamide has a molecular weight of 349.39 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-hydroxyoxolan-3-yl)methyl]-3-nitro-4-piperidin-1-ylbenzamide is sourced from PubChem (CID 71909801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).