[4-(hydroxymethyl)piperidin-1-yl]-[5-(methylamino)-2-nitrophenyl]methanone

C14H19N3O4 — CID 62185876

IUPAC[4-(hydroxymethyl)piperidin-1-yl]-[5-(methylamino)-2-nitrophenyl]methanone
SMILESCNc1ccc([N+](=O)[O-])c(C(=O)N2CCC(CO)CC2)c1
InChIInChI=1S/C14H19N3O4/c1-15-11-2-3-13(17(20)21)12(8-11)14(19)16-6-4-10(9-18)5-7-16/h2-3,8,10,15,18H,4-7,9H2,1H3
InChIKeyJTBZOLFZERBHFJ-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.48
Rot. Bonds4

About [4-(hydroxymethyl)piperidin-1-yl]-[5-(methylamino)-2-nitrophenyl]methanone

[4-(hydroxymethyl)piperidin-1-yl]-[5-(methylamino)-2-nitrophenyl]methanone (PubChem CID 62185876) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is [4-(hydroxymethyl)piperidin-1-yl]-[5-(methylamino)-2-nitrophenyl]methanone.

Molecular Properties

Compound Name[4-(hydroxymethyl)piperidin-1-yl]-[5-(methylamino)-2-nitrophenyl]methanone
PubChem CID62185876
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name[4-(hydroxymethyl)piperidin-1-yl]-[5-(methylamino)-2-nitrophenyl]methanone
SMILESCNc1ccc([N+](=O)[O-])c(C(=O)N2CCC(CO)CC2)c1
InChIInChI=1S/C14H19N3O4/c1-15-11-2-3-13(17(20)21)12(8-11)14(19)16-6-4-10(9-18)5-7-16/h2-3,8,10,15,18H,4-7,9H2,1H3
InChIKeyJTBZOLFZERBHFJ-UHFFFAOYSA-N
XLogP1.48
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.48
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-(dimethylamino)pyrrolidin-1-yl]-[5-(methylamino)-2-nitrophenyl]methanone
CID 63174933
[4-(hydroxymethyl)piperidin-1-yl]-[4-(methylamino)-3-nitrophenyl]methanone
CID 62185375
(4-ethylpiperidin-1-yl)-(5-fluoro-2-nitrophenyl)methanone
CID 61053031
(5-amino-4-fluoro-2-nitrophenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 62153182
[3-(hydroxymethyl)pyrrolidin-1-yl]-[3-(methylamino)-4-nitrophenyl]methanone
CID 115967011
N-(3-ethoxy-4-nitrophenyl)-4-(hydroxymethyl)piperidine-1-carboxamide
CID 126834831
(5-chloro-2-nitrophenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119560237
[5-(cyclopentylamino)-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 51087984
N-(cyclopentylmethyl)-5-(methylamino)-2-nitrobenzamide
CID 62168648
(5-hydrazinyl-2-nitrophenyl)-pyrrolidin-1-ylmethanone
CID 62236403
N-cyclopropyl-5-(methylamino)-2-nitrobenzamide
CID 62172017
[4-(hydroxymethyl)piperidin-1-yl]-[4-(methylamino)-2-pyridinyl]methanone
CID 55042246

Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethyl)piperidin-1-yl]-[5-(methylamino)-2-nitrophenyl]methanone?
The IUPAC name of [4-(hydroxymethyl)piperidin-1-yl]-[5-(methylamino)-2-nitrophenyl]methanone (CID 62185876) is [4-(hydroxymethyl)piperidin-1-yl]-[5-(methylamino)-2-nitrophenyl]methanone.
What is the SMILES notation for [4-(hydroxymethyl)piperidin-1-yl]-[5-(methylamino)-2-nitrophenyl]methanone?
The canonical SMILES for [4-(hydroxymethyl)piperidin-1-yl]-[5-(methylamino)-2-nitrophenyl]methanone is CNc1ccc([N+](=O)[O-])c(C(=O)N2CCC(CO)CC2)c1.
What is the InChIKey of [4-(hydroxymethyl)piperidin-1-yl]-[5-(methylamino)-2-nitrophenyl]methanone?
The InChIKey is JTBZOLFZERBHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-15-11-2-3-13(17(20)21)12(8-11)14(19)16-6-4-10(9-18)5-7-16/h2-3,8,10,15,18H,4-7,9H2,1H3.
What are the key properties of [4-(hydroxymethyl)piperidin-1-yl]-[5-(methylamino)-2-nitrophenyl]methanone?
[4-(hydroxymethyl)piperidin-1-yl]-[5-(methylamino)-2-nitrophenyl]methanone has a molecular weight of 293.32 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxymethyl)piperidin-1-yl]-[5-(methylamino)-2-nitrophenyl]methanone is sourced from PubChem (CID 62185876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).