[(E)-[amino-(3,4-dimethoxyphenyl)methylidene]amino] (2S)-2-(3-chlorophenoxy)propanoate

C18H19ClN2O5 — CID 6343565

IUPAC[(E)-[amino-(3,4-dimethoxyphenyl)methylidene]amino] (2S)-2-(3-chlorophenoxy)propanoate
SMILESCOc1ccc(/C(N)=N\OC(=O)[C@H](C)Oc2cccc(Cl)c2)cc1OC
InChIInChI=1S/C18H19ClN2O5/c1-11(25-14-6-4-5-13(19)10-14)18(22)26-21-17(20)12-7-8-15(23-2)16(9-12)24-3/h4-11H,1-3H3,(H2,20,21)/t11-/m0/s1
InChIKeyDVIXJTHKADVFQK-NSHDSACASA-N
MW378.81 g/mol
LogP2.99
Rot. Bonds7

About [(E)-[amino-(3,4-dimethoxyphenyl)methylidene]amino] (2S)-2-(3-chlorophenoxy)propanoate

[(E)-[amino-(3,4-dimethoxyphenyl)methylidene]amino] (2S)-2-(3-chlorophenoxy)propanoate (PubChem CID 6343565) has the molecular formula C18H19ClN2O5 and a molecular weight of 378.81 g/mol. Its IUPAC name is [(E)-[amino-(3,4-dimethoxyphenyl)methylidene]amino] (2S)-2-(3-chlorophenoxy)propanoate.

Molecular Properties

Compound Name[(E)-[amino-(3,4-dimethoxyphenyl)methylidene]amino] (2S)-2-(3-chlorophenoxy)propanoate
PubChem CID6343565
Molecular FormulaC18H19ClN2O5
Molecular Weight378.81 g/mol
Exact Mass378.10
IUPAC Name[(E)-[amino-(3,4-dimethoxyphenyl)methylidene]amino] (2S)-2-(3-chlorophenoxy)propanoate
SMILESCOc1ccc(/C(N)=N\OC(=O)[C@H](C)Oc2cccc(Cl)c2)cc1OC
InChIInChI=1S/C18H19ClN2O5/c1-11(25-14-6-4-5-13(19)10-14)18(22)26-21-17(20)12-7-8-15(23-2)16(9-12)24-3/h4-11H,1-3H3,(H2,20,21)/t11-/m0/s1
InChIKeyDVIXJTHKADVFQK-NSHDSACASA-N
XLogP2.99
TPSA92.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.81
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-(4-methoxyphenoxy)propanoate
CID 2952954
[(E)-[amino-(4-nitrophenyl)methylidene]amino] (2S)-2-(3-chlorophenoxy)propanoate
CID 6343568
[[amino-(4-chlorophenyl)methylidene]amino] 2-(3-methylphenoxy)propanoate
CID 3646582
[(E)-[amino-(3-methylphenyl)methylidene]amino] (2S)-2-phenoxypropanoate
CID 28922582
[4-[[2-(3-chlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 3835751
[[amino(pyridin-3-yl)methylidene]amino] 2-(2,4-dichlorophenoxy)propanoate
CID 2913540
dimethyl 5-[2-(3-chlorophenoxy)propanoyloxy]benzene-1,3-dicarboxylate
CID 55341605
(2S)-2-(3-chlorophenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 7026894
2-(3-chlorophenoxy)-N-(2-methoxy-5-methylphenyl)propanamide
CID 3382354
[(E)-[amino-(4-methoxyphenyl)methylidene]amino] (2S)-2-(4-bromophenoxy)propanoate
CID 6343633
(3R)-3-(3-chlorophenoxy)butan-2-one
CID 1489403
[[amino-(3,4-dimethoxyphenyl)methylidene]amino] 3-chloro-4-methylbenzoate
CID 2911087

Frequently Asked Questions

What is the IUPAC name of [(E)-[amino-(3,4-dimethoxyphenyl)methylidene]amino] (2S)-2-(3-chlorophenoxy)propanoate?
The IUPAC name of [(E)-[amino-(3,4-dimethoxyphenyl)methylidene]amino] (2S)-2-(3-chlorophenoxy)propanoate (CID 6343565) is [(E)-[amino-(3,4-dimethoxyphenyl)methylidene]amino] (2S)-2-(3-chlorophenoxy)propanoate.
What is the SMILES notation for [(E)-[amino-(3,4-dimethoxyphenyl)methylidene]amino] (2S)-2-(3-chlorophenoxy)propanoate?
The canonical SMILES for [(E)-[amino-(3,4-dimethoxyphenyl)methylidene]amino] (2S)-2-(3-chlorophenoxy)propanoate is COc1ccc(/C(N)=N\OC(=O)[C@H](C)Oc2cccc(Cl)c2)cc1OC.
What is the InChIKey of [(E)-[amino-(3,4-dimethoxyphenyl)methylidene]amino] (2S)-2-(3-chlorophenoxy)propanoate?
The InChIKey is DVIXJTHKADVFQK-NSHDSACASA-N. The full InChI is InChI=1S/C18H19ClN2O5/c1-11(25-14-6-4-5-13(19)10-14)18(22)26-21-17(20)12-7-8-15(23-2)16(9-12)24-3/h4-11H,1-3H3,(H2,20,21)/t11-/m0/s1.
What are the key properties of [(E)-[amino-(3,4-dimethoxyphenyl)methylidene]amino] (2S)-2-(3-chlorophenoxy)propanoate?
[(E)-[amino-(3,4-dimethoxyphenyl)methylidene]amino] (2S)-2-(3-chlorophenoxy)propanoate has a molecular weight of 378.81 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[amino-(3,4-dimethoxyphenyl)methylidene]amino] (2S)-2-(3-chlorophenoxy)propanoate is sourced from PubChem (CID 6343565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).