1-[2-(3,5-dichlorophenoxy)ethyl]-3-[2-(dimethylamino)ethyl]-3-methyl-1-propan-2-ylurea;2-hydroxypropane-1,2,3-tricarboxylic acid

C23H35Cl2N3O9 — CID 70472946

IUPAC1-[2-(3,5-dichlorophenoxy)ethyl]-3-[2-(dimethylamino)ethyl]-3-methyl-1-propan-2-ylurea;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCC(C)N(CCOc1cc(Cl)cc(Cl)c1)C(=O)N(C)CCN(C)C.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C17H27Cl2N3O2.C6H8O7/c1-13(2)22(17(23)21(5)7-6-20(3)4)8-9-24-16-11-14(18)10-15(19)12-16;7-3(8)1-6(13,5(11)12)2-4(9)10/h10-13H,6-9H2,1-5H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyQXIVVOYNMQUAHV-UHFFFAOYSA-N
MW568.45 g/mol
LogP2.45
Rot. Bonds13

About 1-[2-(3,5-dichlorophenoxy)ethyl]-3-[2-(dimethylamino)ethyl]-3-methyl-1-propan-2-ylurea;2-hydroxypropane-1,2,3-tricarboxylic acid

1-[2-(3,5-dichlorophenoxy)ethyl]-3-[2-(dimethylamino)ethyl]-3-methyl-1-propan-2-ylurea;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 70472946) has the molecular formula C23H35Cl2N3O9 and a molecular weight of 568.45 g/mol. Its IUPAC name is 1-[2-(3,5-dichlorophenoxy)ethyl]-3-[2-(dimethylamino)ethyl]-3-methyl-1-propan-2-ylurea;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name1-[2-(3,5-dichlorophenoxy)ethyl]-3-[2-(dimethylamino)ethyl]-3-methyl-1-propan-2-ylurea;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID70472946
Molecular FormulaC23H35Cl2N3O9
Molecular Weight568.45 g/mol
Exact Mass567.18
IUPAC Name1-[2-(3,5-dichlorophenoxy)ethyl]-3-[2-(dimethylamino)ethyl]-3-methyl-1-propan-2-ylurea;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCC(C)N(CCOc1cc(Cl)cc(Cl)c1)C(=O)N(C)CCN(C)C.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C17H27Cl2N3O2.C6H8O7/c1-13(2)22(17(23)21(5)7-6-20(3)4)8-9-24-16-11-14(18)10-15(19)12-16;7-3(8)1-6(13,5(11)12)2-4(9)10/h10-13H,6-9H2,1-5H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyQXIVVOYNMQUAHV-UHFFFAOYSA-N
XLogP2.45
TPSA168.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.45
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-[2-(3,5-dichlorophenoxy)ethyl]-3-[2-(dimethylamino)ethyl]-3-methyl-1-propan-2-ylurea;2-hydroxypropane-1,2,3-tricarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis[2-(3,5-dichlorophenoxy)ethyl-[2-(dimethylamino)ethyl-propan-2-ylcarbamoyl]amino] (Z)-but-2-enedioate
CID 88691930
2-[2-(3,5-dichlorophenoxy)ethyl-methylamino]propanoic acid
CID 119912857
2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid;methane
CID 159792063
1,1-bis[2-(dimethylamino)ethyl]-3-[2-(4-nitrophenoxy)ethyl]-3-propan-2-ylurea
CID 19869522
2-[2-(3-chlorophenoxy)ethyl-propan-2-ylamino]acetic acid
CID 60838792
2-[4-[(E)-2-chloro-2-(4-chlorophenyl)-1-phenylethenyl]phenoxy]-N,N-diethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 71314728
4-[[2-methoxyethyl(methyl)carbamoyl]-propan-2-ylamino]butanoic acid
CID 61428193
tert-butyl N-[2-(3-bromo-5-chlorophenoxy)ethyl]-N-methylcarbamate
CID 123463013
7-[2-(3,5-dichlorophenoxy)ethyl-dimethylphosphanylsulfinylamino]heptanoic acid
CID 143284500
5-[2-(3-chlorophenoxy)ethyl-methylamino]-5-oxopentanoic acid
CID 60954113
(2R)-2-amino-N-[2-(4-chlorophenoxy)ethyl]-N,3,3-trimethylbutanamide
CID 103929089
1-[2-[2-(diethylamino)ethoxy]phenoxy]propan-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 3064935

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dichlorophenoxy)ethyl]-3-[2-(dimethylamino)ethyl]-3-methyl-1-propan-2-ylurea;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 1-[2-(3,5-dichlorophenoxy)ethyl]-3-[2-(dimethylamino)ethyl]-3-methyl-1-propan-2-ylurea;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 70472946) is 1-[2-(3,5-dichlorophenoxy)ethyl]-3-[2-(dimethylamino)ethyl]-3-methyl-1-propan-2-ylurea;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 1-[2-(3,5-dichlorophenoxy)ethyl]-3-[2-(dimethylamino)ethyl]-3-methyl-1-propan-2-ylurea;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 1-[2-(3,5-dichlorophenoxy)ethyl]-3-[2-(dimethylamino)ethyl]-3-methyl-1-propan-2-ylurea;2-hydroxypropane-1,2,3-tricarboxylic acid is CC(C)N(CCOc1cc(Cl)cc(Cl)c1)C(=O)N(C)CCN(C)C.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 1-[2-(3,5-dichlorophenoxy)ethyl]-3-[2-(dimethylamino)ethyl]-3-methyl-1-propan-2-ylurea;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is QXIVVOYNMQUAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27Cl2N3O2.C6H8O7/c1-13(2)22(17(23)21(5)7-6-20(3)4)8-9-24-16-11-14(18)10-15(19)12-16;7-3(8)1-6(13,5(11)12)2-4(9)10/h10-13H,6-9H2,1-5H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 1-[2-(3,5-dichlorophenoxy)ethyl]-3-[2-(dimethylamino)ethyl]-3-methyl-1-propan-2-ylurea;2-hydroxypropane-1,2,3-tricarboxylic acid?
1-[2-(3,5-dichlorophenoxy)ethyl]-3-[2-(dimethylamino)ethyl]-3-methyl-1-propan-2-ylurea;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 568.45 g/mol, XLogP of 2.45, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dichlorophenoxy)ethyl]-3-[2-(dimethylamino)ethyl]-3-methyl-1-propan-2-ylurea;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 70472946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).