6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-[1-(2-nitrophenyl)ethyl]hexanoic acid

C22H27Cl2N3O5 — CID 67788892

IUPAC6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-[1-(2-nitrophenyl)ethyl]hexanoic acid
SMILESCC(c1ccccc1[N+](=O)[O-])C(CCCCNCC(O)c1cc(Cl)c(N)c(Cl)c1)C(=O)O
InChIInChI=1S/C22H27Cl2N3O5/c1-13(15-6-2-3-8-19(15)27(31)32)16(22(29)30)7-4-5-9-26-12-20(28)14-10-17(23)21(25)18(24)11-14/h2-3,6,8,10-11,13,16,20,26,28H,4-5,7,9,12,25H2,1H3,(H,29,30)
InChIKeyHEVDEBMMYOQZAH-UHFFFAOYSA-N
MW484.38 g/mol
LogP4.78
Rot. Bonds12

About 6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-[1-(2-nitrophenyl)ethyl]hexanoic acid

6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-[1-(2-nitrophenyl)ethyl]hexanoic acid (PubChem CID 67788892) has the molecular formula C22H27Cl2N3O5 and a molecular weight of 484.38 g/mol. Its IUPAC name is 6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-[1-(2-nitrophenyl)ethyl]hexanoic acid.

Molecular Properties

Compound Name6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-[1-(2-nitrophenyl)ethyl]hexanoic acid
PubChem CID67788892
Molecular FormulaC22H27Cl2N3O5
Molecular Weight484.38 g/mol
Exact Mass483.13
IUPAC Name6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-[1-(2-nitrophenyl)ethyl]hexanoic acid
SMILESCC(c1ccccc1[N+](=O)[O-])C(CCCCNCC(O)c1cc(Cl)c(N)c(Cl)c1)C(=O)O
InChIInChI=1S/C22H27Cl2N3O5/c1-13(15-6-2-3-8-19(15)27(31)32)16(22(29)30)7-4-5-9-26-12-20(28)14-10-17(23)21(25)18(24)11-14/h2-3,6,8,10-11,13,16,20,26,28H,4-5,7,9,12,25H2,1H3,(H,29,30)
InChIKeyHEVDEBMMYOQZAH-UHFFFAOYSA-N
XLogP4.78
TPSA138.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.38
LogP ≤ 54.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

8-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-(1-phenylethyl)octanoic acid
CID 23352580
8-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-3-naphthalen-1-yloctanoic acid
CID 57266153
2-[2-[7-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]heptyl]phenyl]acetic acid
CID 23352639
8-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-(2-phenylethyl)octanoic acid;(Z)-but-2-enedioic acid
CID 67712800
1-(4-amino-3-chloro-5-nitrophenyl)-2-(tert-butylamino)ethanol;hydrochloride
CID 3027608
1-(2-chlorophenyl)-2-(5-methylhexylamino)ethanol
CID 113287471
1-(2-nitrophenyl)-2-(propan-2-ylamino)ethanol
CID 54182099
bis((1S)-1-(4-amino-3,5-dichlorophenyl)-2-[6-(2-pyridin-2-ylethoxy)hexylamino]ethanol);(E)-but-2-enedioic acid
CID 6446658
2-(4-phenylmethoxyphenoxy)ethyl 6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]hexanoate
CID 23352681
1-(4-amino-3,5-dichlorophenyl)-2-[[3,4,4,4-tetradeuterio-3-(trideuteriomethyl)butyl]amino]ethanol;hydrochloride
CID 71314895
1-(4-amino-3,5-dichlorophenyl)-2-[6-(2-pyridin-3-ylethoxy)hexylamino]ethanol;(E)-but-2-enedioic acid
CID 158752133
(1R)-1-(2-nitrophenyl)pentan-1-ol
CID 129395875

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-[1-(2-nitrophenyl)ethyl]hexanoic acid?
The IUPAC name of 6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-[1-(2-nitrophenyl)ethyl]hexanoic acid (CID 67788892) is 6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-[1-(2-nitrophenyl)ethyl]hexanoic acid.
What is the SMILES notation for 6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-[1-(2-nitrophenyl)ethyl]hexanoic acid?
The canonical SMILES for 6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-[1-(2-nitrophenyl)ethyl]hexanoic acid is CC(c1ccccc1[N+](=O)[O-])C(CCCCNCC(O)c1cc(Cl)c(N)c(Cl)c1)C(=O)O.
What is the InChIKey of 6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-[1-(2-nitrophenyl)ethyl]hexanoic acid?
The InChIKey is HEVDEBMMYOQZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Cl2N3O5/c1-13(15-6-2-3-8-19(15)27(31)32)16(22(29)30)7-4-5-9-26-12-20(28)14-10-17(23)21(25)18(24)11-14/h2-3,6,8,10-11,13,16,20,26,28H,4-5,7,9,12,25H2,1H3,(H,29,30).
What are the key properties of 6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-[1-(2-nitrophenyl)ethyl]hexanoic acid?
6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-[1-(2-nitrophenyl)ethyl]hexanoic acid has a molecular weight of 484.38 g/mol, XLogP of 4.78, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-[1-(2-nitrophenyl)ethyl]hexanoic acid is sourced from PubChem (CID 67788892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).