[4-(hydroxymethyl)piperidin-1-yl]-[4-(methylamino)-3-nitrophenyl]methanone

C14H19N3O4 — CID 62185375

IUPAC[4-(hydroxymethyl)piperidin-1-yl]-[4-(methylamino)-3-nitrophenyl]methanone
SMILESCNc1ccc(C(=O)N2CCC(CO)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O4/c1-15-12-3-2-11(8-13(12)17(20)21)14(19)16-6-4-10(9-18)5-7-16/h2-3,8,10,15,18H,4-7,9H2,1H3
InChIKeyITLYLERGSKOTRJ-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.48
Rot. Bonds4

About [4-(hydroxymethyl)piperidin-1-yl]-[4-(methylamino)-3-nitrophenyl]methanone

[4-(hydroxymethyl)piperidin-1-yl]-[4-(methylamino)-3-nitrophenyl]methanone (PubChem CID 62185375) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is [4-(hydroxymethyl)piperidin-1-yl]-[4-(methylamino)-3-nitrophenyl]methanone.

Molecular Properties

Compound Name[4-(hydroxymethyl)piperidin-1-yl]-[4-(methylamino)-3-nitrophenyl]methanone
PubChem CID62185375
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name[4-(hydroxymethyl)piperidin-1-yl]-[4-(methylamino)-3-nitrophenyl]methanone
SMILESCNc1ccc(C(=O)N2CCC(CO)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O4/c1-15-12-3-2-11(8-13(12)17(20)21)14(19)16-6-4-10(9-18)5-7-16/h2-3,8,10,15,18H,4-7,9H2,1H3
InChIKeyITLYLERGSKOTRJ-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-(hydroxymethyl)pyrrolidin-1-yl]-[3-(methylamino)-4-nitrophenyl]methanone
CID 115967011
4-fluoro-N-[1-[4-(methylamino)-3-nitrobenzoyl]piperidin-4-yl]benzamide
CID 32507530
[4-(hydroxymethyl)piperidin-1-yl]-[5-(methylamino)-2-nitrophenyl]methanone
CID 62185876
[4-(ethylamino)-3-nitrophenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 60675953
[4-(cyclopropylamino)-3-nitrophenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119645510
[4-(cyclopropylamino)-3-nitrophenyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119539671
[4-(benzenesulfonyl)piperazin-1-yl]-[4-(methylamino)-3-nitrophenyl]methanone
CID 9161199
1-(azepan-1-yl)-2-[4-[4-(methylamino)-3-nitrobenzoyl]piperazin-1-yl]ethanone
CID 35609927
[4-(methylamino)-3-nitrophenyl]-(4-pyridin-1-ium-4-ylpiperazin-1-yl)methanone
CID 9254923
(4-hydrazinyl-3-nitrophenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 64581775
(4-aminopiperidin-1-yl)-[4-(cyclopropylamino)-3-nitrophenyl]methanone;hydrochloride
CID 119374093
(4-anilino-3-nitrophenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119562685

Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethyl)piperidin-1-yl]-[4-(methylamino)-3-nitrophenyl]methanone?
The IUPAC name of [4-(hydroxymethyl)piperidin-1-yl]-[4-(methylamino)-3-nitrophenyl]methanone (CID 62185375) is [4-(hydroxymethyl)piperidin-1-yl]-[4-(methylamino)-3-nitrophenyl]methanone.
What is the SMILES notation for [4-(hydroxymethyl)piperidin-1-yl]-[4-(methylamino)-3-nitrophenyl]methanone?
The canonical SMILES for [4-(hydroxymethyl)piperidin-1-yl]-[4-(methylamino)-3-nitrophenyl]methanone is CNc1ccc(C(=O)N2CCC(CO)CC2)cc1[N+](=O)[O-].
What is the InChIKey of [4-(hydroxymethyl)piperidin-1-yl]-[4-(methylamino)-3-nitrophenyl]methanone?
The InChIKey is ITLYLERGSKOTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-15-12-3-2-11(8-13(12)17(20)21)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]-[4-(methylamino)-3-nitrophenyl]methanone?
[4-(hydroxymethyl)piperidin-1-yl]-[4-(methylamino)-3-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]-[4-(methylamino)-3-nitrophenyl]methanone is sourced from PubChem (CID 62185375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).