N-[(3,4-dichlorophenyl)methyl]-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetamide

C27H30Cl2N2O4 — CID 11214499

IUPACN-[(3,4-dichlorophenyl)methyl]-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetamide
SMILESC[C@H](Cc1cccc(CC(=O)NCc2ccc(Cl)c(Cl)c2)c1)NC[C@H](O)c1ccc(O)c(CO)c1
InChIInChI=1S/C27H30Cl2N2O4/c1-17(30-15-26(34)21-6-8-25(33)22(13-21)16-32)9-18-3-2-4-19(10-18)12-27(35)31-14-20-5-7-23(28)24(29)11-20/h2-8,10-11,13,17,26,30,32-34H,9,12,14-16H2,1H3,(H,31,35)/t17-,26+/m1/s1
InChIKeyAOJZKEWJJYTGIX-QUGAMOGWSA-N
MW517.45 g/mol
LogP4.30
Rot. Bonds11

About N-[(3,4-dichlorophenyl)methyl]-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetamide

N-[(3,4-dichlorophenyl)methyl]-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetamide (PubChem CID 11214499) has the molecular formula C27H30Cl2N2O4 and a molecular weight of 517.45 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetamide
PubChem CID11214499
Molecular FormulaC27H30Cl2N2O4
Molecular Weight517.45 g/mol
Exact Mass516.16
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetamide
SMILESC[C@H](Cc1cccc(CC(=O)NCc2ccc(Cl)c(Cl)c2)c1)NC[C@H](O)c1ccc(O)c(CO)c1
InChIInChI=1S/C27H30Cl2N2O4/c1-17(30-15-26(34)21-6-8-25(33)22(13-21)16-32)9-18-3-2-4-19(10-18)12-27(35)31-14-20-5-7-23(28)24(29)11-20/h2-8,10-11,13,17,26,30,32-34H,9,12,14-16H2,1H3,(H,31,35)/t17-,26+/m1/s1
InChIKeyAOJZKEWJJYTGIX-QUGAMOGWSA-N
XLogP4.30
TPSA101.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.45
LogP ≤ 54.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

(R)-N-benzyl-2-(3-(2-(2-hydroxy-2-(4-hydroxy-3-(hydroxymethyl)phenyl)ethylamino)ethyl)phenyl)acetamide
CID 11247541
(R)-N-benzyl-2-(3-(2-(2-hydroxy-2-(4-hydroxy-3-(hydroxymethyl)phenyl)ethylamino)-2-methylpropyl)phenyl)acetamide
CID 11259765
N-benzyl-2-(3-((R)-2-((R)-2-hydroxy-2-(4-hydroxy-3-(hydroxymethyl)phenyl)ethylamino)propyl)phenyl)acetamide
CID 44425580
N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-3-(3,4-dichlorophenyl)-4-hydroxybenzamide
CID 44535283
N-[[4-(cyclohexylcarbamoyl)phenyl]methyl]-3-(3,4-dichlorophenyl)-4-hydroxybenzamide
CID 44535285
N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-3-(3,4-dichlorophenyl)-4-hydroxybenzamide
CID 44535300
3-(3,4-dichlorophenyl)-N-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxybenzamide
CID 44535324
3-(3,4-dichlorophenyl)-N-[6-[2-(3,4-dichlorophenyl)ethylamino]-6-oxohexyl]-4-hydroxybenzamide
CID 44535330
N-[[4-(cycloheptylcarbamoyl)phenyl]methyl]-3-(3,4-dichlorophenyl)-4-hydroxybenzamide
CID 44535306
N-[(3,5-dichlorophenyl)methyl]-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetamide
CID 11168296
N-[(2-chloro-6-fluorophenyl)methyl]-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetamide
CID 11375488
N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetamide
CID 11444009

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetamide (CID 11214499) is N-[(3,4-dichlorophenyl)methyl]-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetamide is C[C@H](Cc1cccc(CC(=O)NCc2ccc(Cl)c(Cl)c2)c1)NC[C@H](O)c1ccc(O)c(CO)c1.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetamide?
The InChIKey is AOJZKEWJJYTGIX-QUGAMOGWSA-N. The full InChI is InChI=1S/C27H30Cl2N2O4/c1-17(30-15-26(34)21-6-8-25(33)22(13-21)16-32)9-18-3-2-4-19(10-18)12-27(35)31-14-20-5-7-23(28)24(29)11-20/h2-8,10-11,13,17,26,30,32-34H,9,12,14-16H2,1H3,(H,31,35)/t17-,26+/m1/s1.
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetamide?
N-[(3,4-dichlorophenyl)methyl]-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetamide has a molecular weight of 517.45 g/mol, XLogP of 4.30, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetamide is sourced from PubChem (CID 11214499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).