bis[2-(3,5-dichlorophenoxy)ethyl-[2-(dimethylamino)ethyl-propan-2-ylcarbamoyl]amino] (Z)-but-2-enedioate

C36H50Cl4N6O8 — CID 88691930

IUPACbis[2-(3,5-dichlorophenoxy)ethyl-[2-(dimethylamino)ethyl-propan-2-ylcarbamoyl]amino] (Z)-but-2-enedioate
SMILESCC(C)N(CCN(C)C)C(=O)N(CCOc1cc(Cl)cc(Cl)c1)OC(=O)/C=C\C(=O)ON(CCOc1cc(Cl)cc(Cl)c1)C(=O)N(CCN(C)C)C(C)C
InChIInChI=1S/C36H50Cl4N6O8/c1-25(2)43(13-11-41(5)6)35(49)45(15-17-51-31-21-27(37)19-28(38)22-31)53-33(47)9-10-34(48)54-46(36(50)44(26(3)4)14-12-42(7)8)16-18-52-32-23-29(39)20-30(40)24-32/h9-10,19-26H,11-18H2,1-8H3/b10-9-
InChIKeyRXIOQJUUHWFCRG-KTKRTIGZSA-N
MW836.64 g/mol
LogP6.62
Rot. Bonds18

About bis[2-(3,5-dichlorophenoxy)ethyl-[2-(dimethylamino)ethyl-propan-2-ylcarbamoyl]amino] (Z)-but-2-enedioate

bis[2-(3,5-dichlorophenoxy)ethyl-[2-(dimethylamino)ethyl-propan-2-ylcarbamoyl]amino] (Z)-but-2-enedioate (PubChem CID 88691930) has the molecular formula C36H50Cl4N6O8 and a molecular weight of 836.64 g/mol. Its IUPAC name is bis[2-(3,5-dichlorophenoxy)ethyl-[2-(dimethylamino)ethyl-propan-2-ylcarbamoyl]amino] (Z)-but-2-enedioate.

Molecular Properties

Compound Namebis[2-(3,5-dichlorophenoxy)ethyl-[2-(dimethylamino)ethyl-propan-2-ylcarbamoyl]amino] (Z)-but-2-enedioate
PubChem CID88691930
Molecular FormulaC36H50Cl4N6O8
Molecular Weight836.64 g/mol
Exact Mass834.24
IUPAC Namebis[2-(3,5-dichlorophenoxy)ethyl-[2-(dimethylamino)ethyl-propan-2-ylcarbamoyl]amino] (Z)-but-2-enedioate
SMILESCC(C)N(CCN(C)C)C(=O)N(CCOc1cc(Cl)cc(Cl)c1)OC(=O)/C=C\C(=O)ON(CCOc1cc(Cl)cc(Cl)c1)C(=O)N(CCN(C)C)C(C)C
InChIInChI=1S/C36H50Cl4N6O8/c1-25(2)43(13-11-41(5)6)35(49)45(15-17-51-31-21-27(37)19-28(38)22-31)53-33(47)9-10-34(48)54-46(36(50)44(26(3)4)14-12-42(7)8)16-18-52-32-23-29(39)20-30(40)24-32/h9-10,19-26H,11-18H2,1-8H3/b10-9-
InChIKeyRXIOQJUUHWFCRG-KTKRTIGZSA-N
XLogP6.62
TPSA124.64 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.64
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze bis[2-(3,5-dichlorophenoxy)ethyl-[2-(dimethylamino)ethyl-propan-2-ylcarbamoyl]amino] (Z)-but-2-enedioate 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

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
2-[2-(3,5-dichlorophenoxy)ethyl-methylamino]propanoic acid
CID 119912857
(Z)-but-2-enedioic acid;1-(3,5-dichlorophenoxy)-1-[2-(dimethylamino)ethyl]-3-ethyl-3-propylurea
CID 88753142
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
3-[3-bromo-5-chloro-2-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoic acid
CID 22684747
2-(3,5-dichlorophenoxy)-N,N-diethylacetamide
CID 84603845
1,3-dichloro-5-[5-(3,5-dichlorophenoxy)pentoxy]benzene
CID 59168458
N-(1-aminopropan-2-yl)-2-(3,5-dichlorophenoxy)-N-methylacetamide;hydrochloride
CID 119582731
ethyl 2-[2-(3-chlorophenoxy)ethyl-propan-2-ylamino]acetate
CID 62027570
2-(3,5-dichlorophenoxy)-N-propan-2-ylacetamide
CID 84603835
1-cyclopropyl-3-(3,5-dichlorophenoxy)propan-1-one
CID 39359938

Frequently Asked Questions

What is the IUPAC name of bis[2-(3,5-dichlorophenoxy)ethyl-[2-(dimethylamino)ethyl-propan-2-ylcarbamoyl]amino] (Z)-but-2-enedioate?
The IUPAC name of bis[2-(3,5-dichlorophenoxy)ethyl-[2-(dimethylamino)ethyl-propan-2-ylcarbamoyl]amino] (Z)-but-2-enedioate (CID 88691930) is bis[2-(3,5-dichlorophenoxy)ethyl-[2-(dimethylamino)ethyl-propan-2-ylcarbamoyl]amino] (Z)-but-2-enedioate.
What is the SMILES notation for bis[2-(3,5-dichlorophenoxy)ethyl-[2-(dimethylamino)ethyl-propan-2-ylcarbamoyl]amino] (Z)-but-2-enedioate?
The canonical SMILES for bis[2-(3,5-dichlorophenoxy)ethyl-[2-(dimethylamino)ethyl-propan-2-ylcarbamoyl]amino] (Z)-but-2-enedioate is CC(C)N(CCN(C)C)C(=O)N(CCOc1cc(Cl)cc(Cl)c1)OC(=O)/C=C\C(=O)ON(CCOc1cc(Cl)cc(Cl)c1)C(=O)N(CCN(C)C)C(C)C.
What is the InChIKey of bis[2-(3,5-dichlorophenoxy)ethyl-[2-(dimethylamino)ethyl-propan-2-ylcarbamoyl]amino] (Z)-but-2-enedioate?
The InChIKey is RXIOQJUUHWFCRG-KTKRTIGZSA-N. The full InChI is InChI=1S/C36H50Cl4N6O8/c1-25(2)43(13-11-41(5)6)35(49)45(15-17-51-31-21-27(37)19-28(38)22-31)53-33(47)9-10-34(48)54-46(36(50)44(26(3)4)14-12-42(7)8)16-18-52-32-23-29(39)20-30(40)24-32/h9-10,19-26H,11-18H2,1-8H3/b10-9-.
What are the key properties of bis[2-(3,5-dichlorophenoxy)ethyl-[2-(dimethylamino)ethyl-propan-2-ylcarbamoyl]amino] (Z)-but-2-enedioate?
bis[2-(3,5-dichlorophenoxy)ethyl-[2-(dimethylamino)ethyl-propan-2-ylcarbamoyl]amino] (Z)-but-2-enedioate has a molecular weight of 836.64 g/mol, XLogP of 6.62, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(3,5-dichlorophenoxy)ethyl-[2-(dimethylamino)ethyl-propan-2-ylcarbamoyl]amino] (Z)-but-2-enedioate is sourced from PubChem (CID 88691930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).