[2,4-bis(hydroxymethyl)phenyl]-piperazin-1-ylmethanone

C13H18N2O3 — CID 58328273

IUPAC[2,4-bis(hydroxymethyl)phenyl]-piperazin-1-ylmethanone
SMILESO=C(c1ccc(CO)cc1CO)N1CCNCC1
InChIInChI=1S/C13H18N2O3/c16-8-10-1-2-12(11(7-10)9-17)13(18)15-5-3-14-4-6-15/h1-2,7,14,16-17H,3-6,8-9H2
InChIKeyVNEDPSXOTWLOLT-UHFFFAOYSA-N
MW250.30 g/mol
LogP-0.28
Rot. Bonds3

About [2,4-bis(hydroxymethyl)phenyl]-piperazin-1-ylmethanone

[2,4-bis(hydroxymethyl)phenyl]-piperazin-1-ylmethanone (PubChem CID 58328273) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is [2,4-bis(hydroxymethyl)phenyl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[2,4-bis(hydroxymethyl)phenyl]-piperazin-1-ylmethanone
PubChem CID58328273
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name[2,4-bis(hydroxymethyl)phenyl]-piperazin-1-ylmethanone
SMILESO=C(c1ccc(CO)cc1CO)N1CCNCC1
InChIInChI=1S/C13H18N2O3/c16-8-10-1-2-12(11(7-10)9-17)13(18)15-5-3-14-4-6-15/h1-2,7,14,16-17H,3-6,8-9H2
InChIKeyVNEDPSXOTWLOLT-UHFFFAOYSA-N
XLogP-0.28
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [2,4-bis(hydroxymethyl)phenyl]-piperazin-1-ylmethanone 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

N-benzyl-2-(hydroxymethyl)benzamide
CID 826787
4-[2-(Hydroxymethyl)naphthalen-1-Yl]-N-[2-(Morpholin-4-Yl)ethyl]benzamide
CID 60196237
Ethyl 4-[[5-(cyclopentylcarbamoyl)-2-(hydroxymethyl)benzoyl]amino]piperidine-1-carboxylate
CID 5307187
N-cycloheptyl-1-hydroxy-3-oxo-2-propyl-1H-isoindole-5-carboxamide
CID 5307515
1-hydroxy-N-[2-(3-methylphenyl)ethyl]-3-oxo-2-propyl-1H-isoindole-5-carboxamide
CID 5308555
N-cyclopentyl-1-hydroxy-3-oxo-2-propyl-1H-isoindole-5-carboxamide
CID 5309505
4-[[(3,4-Dimethylbenzoyl)amino]methyl]benzoic acid
CID 17171885
N-[4-(4-benzylpiperidin-1-yl)butyl]-4-(hydroxymethyl)benzamide
CID 156010802
4-tert-butyl-N-[[4-(hydroxymethyl)phenyl]methyl]benzamide
CID 127116223
Benzoic acid, 2-(((2-(1-pyrrolidinyl)ethyl)amino)carbonyl)-, hydrate
CID 3052197
2-(Piperazin-1-ylcarbonyl)benzoic acid
CID 2760422
4-hydroxy-3,4-dihydroisoquinolin-1(2H)-one
CID 12523026

Frequently Asked Questions

What is the IUPAC name of [2,4-bis(hydroxymethyl)phenyl]-piperazin-1-ylmethanone?
The IUPAC name of [2,4-bis(hydroxymethyl)phenyl]-piperazin-1-ylmethanone (CID 58328273) is [2,4-bis(hydroxymethyl)phenyl]-piperazin-1-ylmethanone.
What is the SMILES notation for [2,4-bis(hydroxymethyl)phenyl]-piperazin-1-ylmethanone?
The canonical SMILES for [2,4-bis(hydroxymethyl)phenyl]-piperazin-1-ylmethanone is O=C(c1ccc(CO)cc1CO)N1CCNCC1.
What is the InChIKey of [2,4-bis(hydroxymethyl)phenyl]-piperazin-1-ylmethanone?
The InChIKey is VNEDPSXOTWLOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c16-8-10-1-2-12(11(7-10)9-17)13(18)15-5-3-14-4-6-15/h1-2,7,14,16-17H,3-6,8-9H2.
What are the key properties of [2,4-bis(hydroxymethyl)phenyl]-piperazin-1-ylmethanone?
[2,4-bis(hydroxymethyl)phenyl]-piperazin-1-ylmethanone has a molecular weight of 250.30 g/mol, XLogP of -0.28, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-bis(hydroxymethyl)phenyl]-piperazin-1-ylmethanone is sourced from PubChem (CID 58328273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).