1-aminoethyl 4-(1-aminoethoxy)-4-(4-chlorophenyl)imino-2-methylidenebutanoate

C15H20ClN3O3 — CID 70505353

IUPAC1-aminoethyl 4-(1-aminoethoxy)-4-(4-chlorophenyl)imino-2-methylidenebutanoate
SMILESC=C(C/C(=N/c1ccc(Cl)cc1)OC(C)N)C(=O)OC(C)N
InChIInChI=1S/C15H20ClN3O3/c1-9(15(20)22-11(3)18)8-14(21-10(2)17)19-13-6-4-12(16)5-7-13/h4-7,10-11H,1,8,17-18H2,2-3H3/b19-14-
InChIKeyAZYUBFHYTTYJOJ-RGEXLXHISA-N
MW325.80 g/mol
LogP2.49
Rot. Bonds6

About 1-aminoethyl 4-(1-aminoethoxy)-4-(4-chlorophenyl)imino-2-methylidenebutanoate

1-aminoethyl 4-(1-aminoethoxy)-4-(4-chlorophenyl)imino-2-methylidenebutanoate (PubChem CID 70505353) has the molecular formula C15H20ClN3O3 and a molecular weight of 325.80 g/mol. Its IUPAC name is 1-aminoethyl 4-(1-aminoethoxy)-4-(4-chlorophenyl)imino-2-methylidenebutanoate.

Molecular Properties

Compound Name1-aminoethyl 4-(1-aminoethoxy)-4-(4-chlorophenyl)imino-2-methylidenebutanoate
PubChem CID70505353
Molecular FormulaC15H20ClN3O3
Molecular Weight325.80 g/mol
Exact Mass325.12
IUPAC Name1-aminoethyl 4-(1-aminoethoxy)-4-(4-chlorophenyl)imino-2-methylidenebutanoate
SMILESC=C(C/C(=N/c1ccc(Cl)cc1)OC(C)N)C(=O)OC(C)N
InChIInChI=1S/C15H20ClN3O3/c1-9(15(20)22-11(3)18)8-14(21-10(2)17)19-13-6-4-12(16)5-7-13/h4-7,10-11H,1,8,17-18H2,2-3H3/b19-14-
InChIKeyAZYUBFHYTTYJOJ-RGEXLXHISA-N
XLogP2.49
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 52.49
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-(4-chlorophenyl)imino-2-methylidenebutanoate?
The IUPAC name of 1-aminoethyl 4-(1-aminoethoxy)-4-(4-chlorophenyl)imino-2-methylidenebutanoate (CID 70505353) is 1-aminoethyl 4-(1-aminoethoxy)-4-(4-chlorophenyl)imino-2-methylidenebutanoate.
What is the SMILES notation for 1-aminoethyl 4-(1-aminoethoxy)-4-(4-chlorophenyl)imino-2-methylidenebutanoate?
The canonical SMILES for 1-aminoethyl 4-(1-aminoethoxy)-4-(4-chlorophenyl)imino-2-methylidenebutanoate is C=C(C/C(=N/c1ccc(Cl)cc1)OC(C)N)C(=O)OC(C)N.
What is the InChIKey of 1-aminoethyl 4-(1-aminoethoxy)-4-(4-chlorophenyl)imino-2-methylidenebutanoate?
The InChIKey is AZYUBFHYTTYJOJ-RGEXLXHISA-N. The full InChI is InChI=1S/C15H20ClN3O3/c1-9(15(20)22-11(3)18)8-14(21-10(2)17)19-13-6-4-12(16)5-7-13/h4-7,10-11H,1,8,17-18H2,2-3H3/b19-14-.
What are the key properties of 1-aminoethyl 4-(1-aminoethoxy)-4-(4-chlorophenyl)imino-2-methylidenebutanoate?
1-aminoethyl 4-(1-aminoethoxy)-4-(4-chlorophenyl)imino-2-methylidenebutanoate has a molecular weight of 325.80 g/mol, XLogP of 2.49, 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-(4-chlorophenyl)imino-2-methylidenebutanoate is sourced from PubChem (CID 70505353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).