2,2,2-trichloro-N-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethylamino]-2-hydroxypropoxy]phenyl]acetamide

C19H19Cl5N2O3 — CID 25107496

IUPAC2,2,2-trichloro-N-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethylamino]-2-hydroxypropoxy]phenyl]acetamide
SMILESO=C(Nc1ccc(OC[C@@H](O)CNCCc2ccc(Cl)c(Cl)c2)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C19H19Cl5N2O3/c20-16-6-1-12(9-17(16)21)7-8-25-10-14(27)11-29-15-4-2-13(3-5-15)26-18(28)19(22,23)24/h1-6,9,14,25,27H,7-8,10-11H2,(H,26,28)/t14-/m0/s1
InChIKeyUGUJDVLOQFWGMK-AWEZNQCLSA-N
MW500.64 g/mol
LogP4.87
Rot. Bonds9

About 2,2,2-trichloro-N-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethylamino]-2-hydroxypropoxy]phenyl]acetamide

2,2,2-trichloro-N-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethylamino]-2-hydroxypropoxy]phenyl]acetamide (PubChem CID 25107496) has the molecular formula C19H19Cl5N2O3 and a molecular weight of 500.64 g/mol. Its IUPAC name is 2,2,2-trichloro-N-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethylamino]-2-hydroxypropoxy]phenyl]acetamide.

Molecular Properties

Compound Name2,2,2-trichloro-N-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethylamino]-2-hydroxypropoxy]phenyl]acetamide
PubChem CID25107496
Molecular FormulaC19H19Cl5N2O3
Molecular Weight500.64 g/mol
Exact Mass497.98
IUPAC Name2,2,2-trichloro-N-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethylamino]-2-hydroxypropoxy]phenyl]acetamide
SMILESO=C(Nc1ccc(OC[C@@H](O)CNCCc2ccc(Cl)c(Cl)c2)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C19H19Cl5N2O3/c20-16-6-1-12(9-17(16)21)7-8-25-10-14(27)11-29-15-4-2-13(3-5-15)26-18(28)19(22,23)24/h1-6,9,14,25,27H,7-8,10-11H2,(H,26,28)/t14-/m0/s1
InChIKeyUGUJDVLOQFWGMK-AWEZNQCLSA-N
XLogP4.87
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.64
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-[(2S)-3-[2-(3,4-dichlorophenyl)ethylamino]-2-hydroxypropoxy]-2-fluorophenol
CID 67249841
1-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-3-phenylurea;hydrochloride
CID 52949022
3-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]propanamide
CID 54938962
2-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]ethyl carbamate
CID 83209571
N-[2-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]ethyl]acetamide
CID 60632295
(2S)-1-(4-chlorophenoxy)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol
CID 2293457
(2R)-1-[4-[(2R)-2-hydroxy-3-(2-phenylethylamino)propoxy]phenoxy]-3-(2-phenylethylamino)propan-2-ol
CID 41066855
1-(3-aminopropylamino)-3-(3,4-dichlorophenoxy)propan-2-ol
CID 62275385
2-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]acetamide
CID 60900938
2-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]acetic acid
CID 15714008
N-[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]-2-pyrazin-2-ylacetamide
CID 56678081
3-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]-2-hydroxypropanamide
CID 106174321

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-N-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethylamino]-2-hydroxypropoxy]phenyl]acetamide?
The IUPAC name of 2,2,2-trichloro-N-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethylamino]-2-hydroxypropoxy]phenyl]acetamide (CID 25107496) is 2,2,2-trichloro-N-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethylamino]-2-hydroxypropoxy]phenyl]acetamide.
What is the SMILES notation for 2,2,2-trichloro-N-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethylamino]-2-hydroxypropoxy]phenyl]acetamide?
The canonical SMILES for 2,2,2-trichloro-N-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethylamino]-2-hydroxypropoxy]phenyl]acetamide is O=C(Nc1ccc(OC[C@@H](O)CNCCc2ccc(Cl)c(Cl)c2)cc1)C(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloro-N-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethylamino]-2-hydroxypropoxy]phenyl]acetamide?
The InChIKey is UGUJDVLOQFWGMK-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H19Cl5N2O3/c20-16-6-1-12(9-17(16)21)7-8-25-10-14(27)11-29-15-4-2-13(3-5-15)26-18(28)19(22,23)24/h1-6,9,14,25,27H,7-8,10-11H2,(H,26,28)/t14-/m0/s1.
What are the key properties of 2,2,2-trichloro-N-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethylamino]-2-hydroxypropoxy]phenyl]acetamide?
2,2,2-trichloro-N-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethylamino]-2-hydroxypropoxy]phenyl]acetamide has a molecular weight of 500.64 g/mol, XLogP of 4.87, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-N-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethylamino]-2-hydroxypropoxy]phenyl]acetamide is sourced from PubChem (CID 25107496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).