2-[(2-chloro-6-hydroxyphenyl)methyl-methylamino]-1-piperazin-1-ylethanone

C14H20ClN3O2 — CID 114321058

IUPAC2-[(2-chloro-6-hydroxyphenyl)methyl-methylamino]-1-piperazin-1-ylethanone
SMILESCN(CC(=O)N1CCNCC1)Cc1c(O)cccc1Cl
InChIInChI=1S/C14H20ClN3O2/c1-17(9-11-12(15)3-2-4-13(11)19)10-14(20)18-7-5-16-6-8-18/h2-4,16,19H,5-10H2,1H3
InChIKeyFBGUPFGNCNINFV-UHFFFAOYSA-N
MW297.79 g/mol
LogP0.91
Rot. Bonds4

About 2-[(2-chloro-6-hydroxyphenyl)methyl-methylamino]-1-piperazin-1-ylethanone

2-[(2-chloro-6-hydroxyphenyl)methyl-methylamino]-1-piperazin-1-ylethanone (PubChem CID 114321058) has the molecular formula C14H20ClN3O2 and a molecular weight of 297.79 g/mol. Its IUPAC name is 2-[(2-chloro-6-hydroxyphenyl)methyl-methylamino]-1-piperazin-1-ylethanone.

Molecular Properties

Compound Name2-[(2-chloro-6-hydroxyphenyl)methyl-methylamino]-1-piperazin-1-ylethanone
PubChem CID114321058
Molecular FormulaC14H20ClN3O2
Molecular Weight297.79 g/mol
Exact Mass297.12
IUPAC Name2-[(2-chloro-6-hydroxyphenyl)methyl-methylamino]-1-piperazin-1-ylethanone
SMILESCN(CC(=O)N1CCNCC1)Cc1c(O)cccc1Cl
InChIInChI=1S/C14H20ClN3O2/c1-17(9-11-12(15)3-2-4-13(11)19)10-14(20)18-7-5-16-6-8-18/h2-4,16,19H,5-10H2,1H3
InChIKeyFBGUPFGNCNINFV-UHFFFAOYSA-N
XLogP0.91
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(2-chloro-6-hydroxyphenyl)methyl-methylamino]-N,N-dimethylacetamide
CID 82977349
2-[(4-hydroxyphenyl)methyl-methylamino]-1-piperazin-1-ylethanone
CID 54904212
2-[(2-ethyl-6-fluorophenyl)methyl-methylamino]-1-piperazin-1-ylethanone;hydrochloride
CID 120835994
N-(2,6-dichlorophenyl)-2-[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]acetamide;hydrochloride
CID 119914958
2-[(2,4-dichloro-6-methyl-3-pyridinyl)methyl-methylamino]-1-piperazin-1-ylethanone
CID 61017271
2-[(3-hydroxy-6-methyl-2-pyridinyl)methyl-methylamino]-1-piperazin-1-ylethanone
CID 79156397
2-[methyl(pyridin-4-ylmethyl)amino]-1-piperazin-1-ylethanone
CID 61018269
2-[(2-chloro-4-pyridinyl)methyl-methylamino]-1-piperazin-1-ylethanone
CID 62470919
2-[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]-1-piperazin-1-ylethanone;hydrochloride
CID 119915001
3-[(2-chloro-6-hydroxyphenyl)methyl-methylamino]propanoic acid
CID 114322202
2-[(3,4-dimethylphenyl)methyl-methylamino]-1-piperazin-1-ylethanone
CID 61018544
2-[methyl(thiophen-3-ylmethyl)amino]-1-piperazin-1-ylethanone
CID 55025197

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-hydroxyphenyl)methyl-methylamino]-1-piperazin-1-ylethanone?
The IUPAC name of 2-[(2-chloro-6-hydroxyphenyl)methyl-methylamino]-1-piperazin-1-ylethanone (CID 114321058) is 2-[(2-chloro-6-hydroxyphenyl)methyl-methylamino]-1-piperazin-1-ylethanone.
What is the SMILES notation for 2-[(2-chloro-6-hydroxyphenyl)methyl-methylamino]-1-piperazin-1-ylethanone?
The canonical SMILES for 2-[(2-chloro-6-hydroxyphenyl)methyl-methylamino]-1-piperazin-1-ylethanone is CN(CC(=O)N1CCNCC1)Cc1c(O)cccc1Cl.
What is the InChIKey of 2-[(2-chloro-6-hydroxyphenyl)methyl-methylamino]-1-piperazin-1-ylethanone?
The InChIKey is FBGUPFGNCNINFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O2/c1-17(9-11-12(15)3-2-4-13(11)19)10-14(20)18-7-5-16-6-8-18/h2-4,16,19H,5-10H2,1H3.
What are the key properties of 2-[(2-chloro-6-hydroxyphenyl)methyl-methylamino]-1-piperazin-1-ylethanone?
2-[(2-chloro-6-hydroxyphenyl)methyl-methylamino]-1-piperazin-1-ylethanone has a molecular weight of 297.79 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-hydroxyphenyl)methyl-methylamino]-1-piperazin-1-ylethanone is sourced from PubChem (CID 114321058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).