2-[(3,5-dichloro-2-hydroxyphenyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide

C13H18Cl2N2O3 — CID 82979017

IUPAC2-[(3,5-dichloro-2-hydroxyphenyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CN(C)Cc1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C13H18Cl2N2O3/c1-17(8-12(18)16-3-4-20-2)7-9-5-10(14)6-11(15)13(9)19/h5-6,19H,3-4,7-8H2,1-2H3,(H,16,18)
InChIKeyPSTJQIKWDCMEAL-UHFFFAOYSA-N
MW321.20 g/mol
LogP1.89
Rot. Bonds7

About 2-[(3,5-dichloro-2-hydroxyphenyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide

2-[(3,5-dichloro-2-hydroxyphenyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide (PubChem CID 82979017) has the molecular formula C13H18Cl2N2O3 and a molecular weight of 321.20 g/mol. Its IUPAC name is 2-[(3,5-dichloro-2-hydroxyphenyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[(3,5-dichloro-2-hydroxyphenyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide
PubChem CID82979017
Molecular FormulaC13H18Cl2N2O3
Molecular Weight321.20 g/mol
Exact Mass320.07
IUPAC Name2-[(3,5-dichloro-2-hydroxyphenyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CN(C)Cc1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C13H18Cl2N2O3/c1-17(8-12(18)16-3-4-20-2)7-9-5-10(14)6-11(15)13(9)19/h5-6,19H,3-4,7-8H2,1-2H3,(H,16,18)
InChIKeyPSTJQIKWDCMEAL-UHFFFAOYSA-N
XLogP1.89
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.20
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methyl-methylamino]-N-ethylacetamide
CID 104643530
2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-N-(3-methoxypropyl)acetamide
CID 51227933
2-[(2-hydroxy-3-methoxyphenyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide
CID 82979091
2-[(4-chloro-2-pyridinyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide
CID 79255516
2-[(4-amino-2-bromophenyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide
CID 54989202
2-[(4-chloro-6-methylpyrimidin-2-yl)methyl-methylamino]-N-(2-methoxyethyl)acetamide
CID 80663277
2-[4-[[[2-(2-methoxyethylamino)-2-oxoethyl]-methylamino]methyl]phenyl]acetic acid
CID 105345852
2,4-dichloro-6-[[methyl(3-methylbutyl)amino]methyl]phenol
CID 82986125
2-[(6-chloro-3-pyridinyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide
CID 47145617
2-(2-chloro-N-methyl-4-nitroanilino)-N-(2-methoxyethyl)acetamide
CID 24508374
N-(2-methoxyethyl)-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide
CID 3464588
2-[(3-bromophenyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide
CID 51254044

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichloro-2-hydroxyphenyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[(3,5-dichloro-2-hydroxyphenyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide (CID 82979017) is 2-[(3,5-dichloro-2-hydroxyphenyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[(3,5-dichloro-2-hydroxyphenyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[(3,5-dichloro-2-hydroxyphenyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide is COCCNC(=O)CN(C)Cc1cc(Cl)cc(Cl)c1O.
What is the InChIKey of 2-[(3,5-dichloro-2-hydroxyphenyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide?
The InChIKey is PSTJQIKWDCMEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2N2O3/c1-17(8-12(18)16-3-4-20-2)7-9-5-10(14)6-11(15)13(9)19/h5-6,19H,3-4,7-8H2,1-2H3,(H,16,18).
What are the key properties of 2-[(3,5-dichloro-2-hydroxyphenyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide?
2-[(3,5-dichloro-2-hydroxyphenyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide has a molecular weight of 321.20 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dichloro-2-hydroxyphenyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 82979017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).