N-[3-(3,4-dichlorophenyl)-1-[2-(2-hydroxyethoxy)ethylamino]-1-oxopropan-2-yl]-N',2-dihydroxy-3-methyl-2-(2-methylpropyl)butanediamide

C22H33Cl2N3O7 — CID 22946238

IUPACN-[3-(3,4-dichlorophenyl)-1-[2-(2-hydroxyethoxy)ethylamino]-1-oxopropan-2-yl]-N',2-dihydroxy-3-methyl-2-(2-methylpropyl)butanediamide
SMILESCC(C)CC(O)(C(=O)NC(Cc1ccc(Cl)c(Cl)c1)C(=O)NCCOCCO)C(C)C(=O)NO
InChIInChI=1S/C22H33Cl2N3O7/c1-13(2)12-22(32,14(3)19(29)27-33)21(31)26-18(20(30)25-6-8-34-9-7-28)11-15-4-5-16(23)17(24)10-15/h4-5,10,13-14,18,28,32-33H,6-9,11-12H2,1-3H3,(H,25,30)(H,26,31)(H,27,29)
InChIKeyYFXLLSZRFWCEIN-UHFFFAOYSA-N
MW522.43 g/mol
LogP1.06
Rot. Bonds14

About N-[3-(3,4-dichlorophenyl)-1-[2-(2-hydroxyethoxy)ethylamino]-1-oxopropan-2-yl]-N',2-dihydroxy-3-methyl-2-(2-methylpropyl)butanediamide

N-[3-(3,4-dichlorophenyl)-1-[2-(2-hydroxyethoxy)ethylamino]-1-oxopropan-2-yl]-N',2-dihydroxy-3-methyl-2-(2-methylpropyl)butanediamide (PubChem CID 22946238) has the molecular formula C22H33Cl2N3O7 and a molecular weight of 522.43 g/mol. Its IUPAC name is N-[3-(3,4-dichlorophenyl)-1-[2-(2-hydroxyethoxy)ethylamino]-1-oxopropan-2-yl]-N',2-dihydroxy-3-methyl-2-(2-methylpropyl)butanediamide.

Molecular Properties

Compound NameN-[3-(3,4-dichlorophenyl)-1-[2-(2-hydroxyethoxy)ethylamino]-1-oxopropan-2-yl]-N',2-dihydroxy-3-methyl-2-(2-methylpropyl)butanediamide
PubChem CID22946238
Molecular FormulaC22H33Cl2N3O7
Molecular Weight522.43 g/mol
Exact Mass521.17
IUPAC NameN-[3-(3,4-dichlorophenyl)-1-[2-(2-hydroxyethoxy)ethylamino]-1-oxopropan-2-yl]-N',2-dihydroxy-3-methyl-2-(2-methylpropyl)butanediamide
SMILESCC(C)CC(O)(C(=O)NC(Cc1ccc(Cl)c(Cl)c1)C(=O)NCCOCCO)C(C)C(=O)NO
InChIInChI=1S/C22H33Cl2N3O7/c1-13(2)12-22(32,14(3)19(29)27-33)21(31)26-18(20(30)25-6-8-34-9-7-28)11-15-4-5-16(23)17(24)10-15/h4-5,10,13-14,18,28,32-33H,6-9,11-12H2,1-3H3,(H,25,30)(H,26,31)(H,27,29)
InChIKeyYFXLLSZRFWCEIN-UHFFFAOYSA-N
XLogP1.06
TPSA157.22 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.43
LogP ≤ 51.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dichlorophenyl)-1-[2-(2-hydroxyethoxy)ethylamino]-1-oxopropan-2-yl]-N',2-dihydroxy-3-methyl-2-(2-methylpropyl)butanediamide?
The IUPAC name of N-[3-(3,4-dichlorophenyl)-1-[2-(2-hydroxyethoxy)ethylamino]-1-oxopropan-2-yl]-N',2-dihydroxy-3-methyl-2-(2-methylpropyl)butanediamide (CID 22946238) is N-[3-(3,4-dichlorophenyl)-1-[2-(2-hydroxyethoxy)ethylamino]-1-oxopropan-2-yl]-N',2-dihydroxy-3-methyl-2-(2-methylpropyl)butanediamide.
What is the SMILES notation for N-[3-(3,4-dichlorophenyl)-1-[2-(2-hydroxyethoxy)ethylamino]-1-oxopropan-2-yl]-N',2-dihydroxy-3-methyl-2-(2-methylpropyl)butanediamide?
The canonical SMILES for N-[3-(3,4-dichlorophenyl)-1-[2-(2-hydroxyethoxy)ethylamino]-1-oxopropan-2-yl]-N',2-dihydroxy-3-methyl-2-(2-methylpropyl)butanediamide is CC(C)CC(O)(C(=O)NC(Cc1ccc(Cl)c(Cl)c1)C(=O)NCCOCCO)C(C)C(=O)NO.
What is the InChIKey of N-[3-(3,4-dichlorophenyl)-1-[2-(2-hydroxyethoxy)ethylamino]-1-oxopropan-2-yl]-N',2-dihydroxy-3-methyl-2-(2-methylpropyl)butanediamide?
The InChIKey is YFXLLSZRFWCEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33Cl2N3O7/c1-13(2)12-22(32,14(3)19(29)27-33)21(31)26-18(20(30)25-6-8-34-9-7-28)11-15-4-5-16(23)17(24)10-15/h4-5,10,13-14,18,28,32-33H,6-9,11-12H2,1-3H3,(H,25,30)(H,26,31)(H,27,29).
What are the key properties of N-[3-(3,4-dichlorophenyl)-1-[2-(2-hydroxyethoxy)ethylamino]-1-oxopropan-2-yl]-N',2-dihydroxy-3-methyl-2-(2-methylpropyl)butanediamide?
N-[3-(3,4-dichlorophenyl)-1-[2-(2-hydroxyethoxy)ethylamino]-1-oxopropan-2-yl]-N',2-dihydroxy-3-methyl-2-(2-methylpropyl)butanediamide has a molecular weight of 522.43 g/mol, XLogP of 1.06, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dichlorophenyl)-1-[2-(2-hydroxyethoxy)ethylamino]-1-oxopropan-2-yl]-N',2-dihydroxy-3-methyl-2-(2-methylpropyl)butanediamide is sourced from PubChem (CID 22946238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).