(Z)-but-2-enedioic acid;1-(3,5-dichlorophenoxy)-1-[2-(dimethylamino)ethyl]-3-ethyl-3-propylurea

C20H29Cl2N3O6 — CID 88753142

IUPAC(Z)-but-2-enedioic acid;1-(3,5-dichlorophenoxy)-1-[2-(dimethylamino)ethyl]-3-ethyl-3-propylurea
SMILESCCCN(CC)C(=O)N(CCN(C)C)Oc1cc(Cl)cc(Cl)c1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C16H25Cl2N3O2.C4H4O4/c1-5-7-20(6-2)16(22)21(9-8-19(3)4)23-15-11-13(17)10-14(18)12-15;5-3(6)1-2-4(7)8/h10-12H,5-9H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyIDJZGXDDFDMCNN-BTJKTKAUSA-N
MW478.37 g/mol
LogP3.71
Rot. Bonds10

About (Z)-but-2-enedioic acid;1-(3,5-dichlorophenoxy)-1-[2-(dimethylamino)ethyl]-3-ethyl-3-propylurea

(Z)-but-2-enedioic acid;1-(3,5-dichlorophenoxy)-1-[2-(dimethylamino)ethyl]-3-ethyl-3-propylurea (PubChem CID 88753142) has the molecular formula C20H29Cl2N3O6 and a molecular weight of 478.37 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;1-(3,5-dichlorophenoxy)-1-[2-(dimethylamino)ethyl]-3-ethyl-3-propylurea.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;1-(3,5-dichlorophenoxy)-1-[2-(dimethylamino)ethyl]-3-ethyl-3-propylurea
PubChem CID88753142
Molecular FormulaC20H29Cl2N3O6
Molecular Weight478.37 g/mol
Exact Mass477.14
IUPAC Name(Z)-but-2-enedioic acid;1-(3,5-dichlorophenoxy)-1-[2-(dimethylamino)ethyl]-3-ethyl-3-propylurea
SMILESCCCN(CC)C(=O)N(CCN(C)C)Oc1cc(Cl)cc(Cl)c1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C16H25Cl2N3O2.C4H4O4/c1-5-7-20(6-2)16(22)21(9-8-19(3)4)23-15-11-13(17)10-14(18)12-15;5-3(6)1-2-4(7)8/h10-12H,5-9H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyIDJZGXDDFDMCNN-BTJKTKAUSA-N
XLogP3.71
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.37
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis[2-(3,5-dichlorophenoxy)ethyl-[2-(dimethylamino)ethyl-propan-2-ylcarbamoyl]amino] (Z)-but-2-enedioate
CID 88691930
2-(3,5-dichlorophenoxy)-N,N-diethylacetamide
CID 84603845
methyl 2-[3-(3,5-dichlorophenyl)prop-2-enoyl-propylamino]acetate
CID 76912413
(Z)-but-2-enedioic acid;bis(N,N-dipropylpropan-1-amine)
CID 173189051
(E)-but-2-enedioic acid;N-[3-(dimethylamino)propyl]-N-(4-ethoxyphenyl)acetamide
CID 24832558
2,4-dichloro-6-[[2-(dimethylamino)ethyl-propylamino]methyl]phenol
CID 82978878
4-[[[ethyl(propyl)carbamoyl]-methylamino]methyl]benzoic acid
CID 61194167
N-(2-bromoethyl)-3,5-dichloro-N-propylbenzamide
CID 80665958
3-[3-bromo-5-chloro-2-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoic acid
CID 22684747
4-[2-(dimethylamino)ethyl-propylamino]but-2-enoic acid
CID 76941099
acetic acid;azane;N,N-dimethylpropan-1-amine
CID 89442730
2-(3,5-dichloroanilino)-N,N-diethylacetamide
CID 28576153

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;1-(3,5-dichlorophenoxy)-1-[2-(dimethylamino)ethyl]-3-ethyl-3-propylurea?
The IUPAC name of (Z)-but-2-enedioic acid;1-(3,5-dichlorophenoxy)-1-[2-(dimethylamino)ethyl]-3-ethyl-3-propylurea (CID 88753142) is (Z)-but-2-enedioic acid;1-(3,5-dichlorophenoxy)-1-[2-(dimethylamino)ethyl]-3-ethyl-3-propylurea.
What is the SMILES notation for (Z)-but-2-enedioic acid;1-(3,5-dichlorophenoxy)-1-[2-(dimethylamino)ethyl]-3-ethyl-3-propylurea?
The canonical SMILES for (Z)-but-2-enedioic acid;1-(3,5-dichlorophenoxy)-1-[2-(dimethylamino)ethyl]-3-ethyl-3-propylurea is CCCN(CC)C(=O)N(CCN(C)C)Oc1cc(Cl)cc(Cl)c1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;1-(3,5-dichlorophenoxy)-1-[2-(dimethylamino)ethyl]-3-ethyl-3-propylurea?
The InChIKey is IDJZGXDDFDMCNN-BTJKTKAUSA-N. The full InChI is InChI=1S/C16H25Cl2N3O2.C4H4O4/c1-5-7-20(6-2)16(22)21(9-8-19(3)4)23-15-11-13(17)10-14(18)12-15;5-3(6)1-2-4(7)8/h10-12H,5-9H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;1-(3,5-dichlorophenoxy)-1-[2-(dimethylamino)ethyl]-3-ethyl-3-propylurea?
(Z)-but-2-enedioic acid;1-(3,5-dichlorophenoxy)-1-[2-(dimethylamino)ethyl]-3-ethyl-3-propylurea has a molecular weight of 478.37 g/mol, XLogP of 3.71, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;1-(3,5-dichlorophenoxy)-1-[2-(dimethylamino)ethyl]-3-ethyl-3-propylurea is sourced from PubChem (CID 88753142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).