1-aminoethyl 4-(1-aminoethoxy)-4-(3,5-dichlorophenyl)imino-2-methylidenebutanoate

C15H19Cl2N3O3 — CID 70505879

IUPAC1-aminoethyl 4-(1-aminoethoxy)-4-(3,5-dichlorophenyl)imino-2-methylidenebutanoate
SMILESC=C(C/C(=N/c1cc(Cl)cc(Cl)c1)OC(C)N)C(=O)OC(C)N
InChIInChI=1S/C15H19Cl2N3O3/c1-8(15(21)23-10(3)19)4-14(22-9(2)18)20-13-6-11(16)5-12(17)7-13/h5-7,9-10H,1,4,18-19H2,2-3H3/b20-14-
InChIKeyZVOHEXRZJKHUJB-ZHZULCJRSA-N
MW360.24 g/mol
LogP3.14
Rot. Bonds6

About 1-aminoethyl 4-(1-aminoethoxy)-4-(3,5-dichlorophenyl)imino-2-methylidenebutanoate

1-aminoethyl 4-(1-aminoethoxy)-4-(3,5-dichlorophenyl)imino-2-methylidenebutanoate (PubChem CID 70505879) has the molecular formula C15H19Cl2N3O3 and a molecular weight of 360.24 g/mol. Its IUPAC name is 1-aminoethyl 4-(1-aminoethoxy)-4-(3,5-dichlorophenyl)imino-2-methylidenebutanoate.

Molecular Properties

Compound Name1-aminoethyl 4-(1-aminoethoxy)-4-(3,5-dichlorophenyl)imino-2-methylidenebutanoate
PubChem CID70505879
Molecular FormulaC15H19Cl2N3O3
Molecular Weight360.24 g/mol
Exact Mass359.08
IUPAC Name1-aminoethyl 4-(1-aminoethoxy)-4-(3,5-dichlorophenyl)imino-2-methylidenebutanoate
SMILESC=C(C/C(=N/c1cc(Cl)cc(Cl)c1)OC(C)N)C(=O)OC(C)N
InChIInChI=1S/C15H19Cl2N3O3/c1-8(15(21)23-10(3)19)4-14(22-9(2)18)20-13-6-11(16)5-12(17)7-13/h5-7,9-10H,1,4,18-19H2,2-3H3/b20-14-
InChIKeyZVOHEXRZJKHUJB-ZHZULCJRSA-N
XLogP3.14
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.24
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-aminoethyl 4-(1-aminoethoxy)-4-(3,5-dichlorophenyl)imino-2-methylidenebutanoate?
The IUPAC name of 1-aminoethyl 4-(1-aminoethoxy)-4-(3,5-dichlorophenyl)imino-2-methylidenebutanoate (CID 70505879) is 1-aminoethyl 4-(1-aminoethoxy)-4-(3,5-dichlorophenyl)imino-2-methylidenebutanoate.
What is the SMILES notation for 1-aminoethyl 4-(1-aminoethoxy)-4-(3,5-dichlorophenyl)imino-2-methylidenebutanoate?
The canonical SMILES for 1-aminoethyl 4-(1-aminoethoxy)-4-(3,5-dichlorophenyl)imino-2-methylidenebutanoate is C=C(C/C(=N/c1cc(Cl)cc(Cl)c1)OC(C)N)C(=O)OC(C)N.
What is the InChIKey of 1-aminoethyl 4-(1-aminoethoxy)-4-(3,5-dichlorophenyl)imino-2-methylidenebutanoate?
The InChIKey is ZVOHEXRZJKHUJB-ZHZULCJRSA-N. The full InChI is InChI=1S/C15H19Cl2N3O3/c1-8(15(21)23-10(3)19)4-14(22-9(2)18)20-13-6-11(16)5-12(17)7-13/h5-7,9-10H,1,4,18-19H2,2-3H3/b20-14-.
What are the key properties of 1-aminoethyl 4-(1-aminoethoxy)-4-(3,5-dichlorophenyl)imino-2-methylidenebutanoate?
1-aminoethyl 4-(1-aminoethoxy)-4-(3,5-dichlorophenyl)imino-2-methylidenebutanoate has a molecular weight of 360.24 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminoethyl 4-(1-aminoethoxy)-4-(3,5-dichlorophenyl)imino-2-methylidenebutanoate is sourced from PubChem (CID 70505879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).