1-[4-(2,3-dihydroxypropylamino)-2-nitrophenyl]piperidine-4-carboxamide

C15H22N4O5 — CID 168596836

IUPAC1-[4-(2,3-dihydroxypropylamino)-2-nitrophenyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(c2ccc(NCC(O)CO)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H22N4O5/c16-15(22)10-3-5-18(6-4-10)13-2-1-11(7-14(13)19(23)24)17-8-12(21)9-20/h1-2,7,10,12,17,20-21H,3-6,8-9H2,(H2,16,22)
InChIKeyZYOHTPCCMHRUFX-UHFFFAOYSA-N
MW338.36 g/mol
LogP0.06
Rot. Bonds7

About 1-[4-(2,3-dihydroxypropylamino)-2-nitrophenyl]piperidine-4-carboxamide

1-[4-(2,3-dihydroxypropylamino)-2-nitrophenyl]piperidine-4-carboxamide (PubChem CID 168596836) has the molecular formula C15H22N4O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is 1-[4-(2,3-dihydroxypropylamino)-2-nitrophenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-(2,3-dihydroxypropylamino)-2-nitrophenyl]piperidine-4-carboxamide
PubChem CID168596836
Molecular FormulaC15H22N4O5
Molecular Weight338.36 g/mol
Exact Mass338.16
IUPAC Name1-[4-(2,3-dihydroxypropylamino)-2-nitrophenyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(c2ccc(NCC(O)CO)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H22N4O5/c16-15(22)10-3-5-18(6-4-10)13-2-1-11(7-14(13)19(23)24)17-8-12(21)9-20/h1-2,7,10,12,17,20-21H,3-6,8-9H2,(H2,16,22)
InChIKeyZYOHTPCCMHRUFX-UHFFFAOYSA-N
XLogP0.06
TPSA141.96 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 50.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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'}

Analyze 1-[4-(2,3-dihydroxypropylamino)-2-nitrophenyl]piperidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[(4-methylphenyl)sulfonylamino]-2-nitrophenyl]piperidine-4-carboxamide
CID 169371095
3-(4-methyl-3-nitroanilino)propane-1,2-diol
CID 66176067
1-(5-chloro-2-nitrophenyl)piperidine-4-carboxamide
CID 3890485
(1Z)-2-amino-N-[4-(4-carbamoylpiperidin-1-yl)-3-nitroanilino]-2-iminoethanimidoyl cyanide
CID 172977428
1-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperidine-4-carboxamide
CID 4845441
1-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-nitrophenyl]piperidine-4-carboxamide
CID 5056077
3-[3-fluoro-4-(4-methylpiperidin-1-yl)anilino]propane-1,2-diol
CID 168597205
1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]pyrrolidine-3-carboxamide
CID 60507617
5-(2,3-dihydroxypropylamino)-2-hydroxy-3-nitrobenzoic acid
CID 168596370
1-[4-[ethyl(phenyl)sulfamoyl]-2-nitrophenyl]piperidine-4-carboxamide
CID 55346674
1-(4-chloro-2-nitrophenyl)piperidine-4-carboxylic acid
CID 19624576
ethyl 1-(4-methyl-2-nitrophenyl)piperidine-4-carboxylate
CID 62004724

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dihydroxypropylamino)-2-nitrophenyl]piperidine-4-carboxamide?
The IUPAC name of 1-[4-(2,3-dihydroxypropylamino)-2-nitrophenyl]piperidine-4-carboxamide (CID 168596836) is 1-[4-(2,3-dihydroxypropylamino)-2-nitrophenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-(2,3-dihydroxypropylamino)-2-nitrophenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[4-(2,3-dihydroxypropylamino)-2-nitrophenyl]piperidine-4-carboxamide is NC(=O)C1CCN(c2ccc(NCC(O)CO)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[4-(2,3-dihydroxypropylamino)-2-nitrophenyl]piperidine-4-carboxamide?
The InChIKey is ZYOHTPCCMHRUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O5/c16-15(22)10-3-5-18(6-4-10)13-2-1-11(7-14(13)19(23)24)17-8-12(21)9-20/h1-2,7,10,12,17,20-21H,3-6,8-9H2,(H2,16,22).
What are the key properties of 1-[4-(2,3-dihydroxypropylamino)-2-nitrophenyl]piperidine-4-carboxamide?
1-[4-(2,3-dihydroxypropylamino)-2-nitrophenyl]piperidine-4-carboxamide has a molecular weight of 338.36 g/mol, XLogP of 0.06, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dihydroxypropylamino)-2-nitrophenyl]piperidine-4-carboxamide is sourced from PubChem (CID 168596836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).