[[1-amino-2-(5-chloroquinolin-8-yl)oxyethylidene]amino] propanoate

C14H14ClN3O3 — CID 71320054

IUPAC[[1-amino-2-(5-chloroquinolin-8-yl)oxyethylidene]amino] propanoate
SMILESCCC(=O)ON=C(N)COc1ccc(Cl)c2cccnc12
InChIInChI=1S/C14H14ClN3O3/c1-2-13(19)21-18-12(16)8-20-11-6-5-10(15)9-4-3-7-17-14(9)11/h3-7H,2,8H2,1H3,(H2,16,18)
InChIKeyQWNMXXNVJUUGAR-UHFFFAOYSA-N
MW307.74 g/mol
LogP2.49
Rot. Bonds5

About [[1-amino-2-(5-chloroquinolin-8-yl)oxyethylidene]amino] propanoate

[[1-amino-2-(5-chloroquinolin-8-yl)oxyethylidene]amino] propanoate (PubChem CID 71320054) has the molecular formula C14H14ClN3O3 and a molecular weight of 307.74 g/mol. Its IUPAC name is [[1-amino-2-(5-chloroquinolin-8-yl)oxyethylidene]amino] propanoate.

Molecular Properties

Compound Name[[1-amino-2-(5-chloroquinolin-8-yl)oxyethylidene]amino] propanoate
PubChem CID71320054
Molecular FormulaC14H14ClN3O3
Molecular Weight307.74 g/mol
Exact Mass307.07
IUPAC Name[[1-amino-2-(5-chloroquinolin-8-yl)oxyethylidene]amino] propanoate
SMILESCCC(=O)ON=C(N)COc1ccc(Cl)c2cccnc12
InChIInChI=1S/C14H14ClN3O3/c1-2-13(19)21-18-12(16)8-20-11-6-5-10(15)9-4-3-7-17-14(9)11/h3-7H,2,8H2,1H3,(H2,16,18)
InChIKeyQWNMXXNVJUUGAR-UHFFFAOYSA-N
XLogP2.49
TPSA86.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(5-chloroquinolin-8-yl)oxyacetate
CID 15257198
propan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate
CID 19390515
2-[[2-(5-chloroquinolin-8-yl)oxyacetyl]amino]-3-methylpentanamide
CID 3865457
2-methylhexyl 2-(5-chloroquinolin-8-yl)oxyacetate
CID 140972569
N-butan-2-yl-2-(5-chloroquinolin-8-yl)oxyacetamide
CID 47104754
[(1-amino-2-quinolin-8-yloxyethylidene)amino] 2-methoxyacetate
CID 71320086
2-(5-chloroquinolin-8-yl)oxy-N-[2-(ethylamino)ethyl]acetamide
CID 119505408
S-octyl 2-(5-chloroquinolin-8-yl)oxyethanethioate
CID 23180345
2-(5-chloroquinolin-8-yl)oxy-N-[2-(ethylamino)ethyl]acetamide;dihydrochloride
CID 119505407
heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate;hydrate
CID 66905962
2-(5-chloroquinolin-8-yl)oxyacetic acid;N-(3,4-dichlorophenyl)propanamide
CID 67383874
2-(5-chloroquinolin-8-yl)oxy-N-(2,6-dimethylphenyl)acetamide
CID 8716363

Frequently Asked Questions

What is the IUPAC name of [[1-amino-2-(5-chloroquinolin-8-yl)oxyethylidene]amino] propanoate?
The IUPAC name of [[1-amino-2-(5-chloroquinolin-8-yl)oxyethylidene]amino] propanoate (CID 71320054) is [[1-amino-2-(5-chloroquinolin-8-yl)oxyethylidene]amino] propanoate.
What is the SMILES notation for [[1-amino-2-(5-chloroquinolin-8-yl)oxyethylidene]amino] propanoate?
The canonical SMILES for [[1-amino-2-(5-chloroquinolin-8-yl)oxyethylidene]amino] propanoate is CCC(=O)ON=C(N)COc1ccc(Cl)c2cccnc12.
What is the InChIKey of [[1-amino-2-(5-chloroquinolin-8-yl)oxyethylidene]amino] propanoate?
The InChIKey is QWNMXXNVJUUGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O3/c1-2-13(19)21-18-12(16)8-20-11-6-5-10(15)9-4-3-7-17-14(9)11/h3-7H,2,8H2,1H3,(H2,16,18).
What are the key properties of [[1-amino-2-(5-chloroquinolin-8-yl)oxyethylidene]amino] propanoate?
[[1-amino-2-(5-chloroquinolin-8-yl)oxyethylidene]amino] propanoate has a molecular weight of 307.74 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-amino-2-(5-chloroquinolin-8-yl)oxyethylidene]amino] propanoate is sourced from PubChem (CID 71320054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).