(2S)-2-(4-ethoxyanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide

C19H23N3O4 — CID 136705964

IUPAC(2S)-2-(4-ethoxyanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
SMILESCCOc1ccc(N[C@@H](C)C(=O)N/N=C\c2ccc(O)c(OC)c2)cc1
InChIInChI=1S/C19H23N3O4/c1-4-26-16-8-6-15(7-9-16)21-13(2)19(24)22-20-12-14-5-10-17(23)18(11-14)25-3/h5-13,21,23H,4H2,1-3H3,(H,22,24)/b20-12-/t13-/m0/s1
InChIKeyMJUNAHFLQRZUTD-RQZLXBNYSA-N
MW357.41 g/mol
LogP2.75
Rot. Bonds8

About (2S)-2-(4-ethoxyanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide

(2S)-2-(4-ethoxyanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide (PubChem CID 136705964) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is (2S)-2-(4-ethoxyanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name(2S)-2-(4-ethoxyanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
PubChem CID136705964
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Name(2S)-2-(4-ethoxyanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
SMILESCCOc1ccc(N[C@@H](C)C(=O)N/N=C\c2ccc(O)c(OC)c2)cc1
InChIInChI=1S/C19H23N3O4/c1-4-26-16-8-6-15(7-9-16)21-13(2)19(24)22-20-12-14-5-10-17(23)18(11-14)25-3/h5-13,21,23H,4H2,1-3H3,(H,22,24)/b20-12-/t13-/m0/s1
InChIKeyMJUNAHFLQRZUTD-RQZLXBNYSA-N
XLogP2.75
TPSA92.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-ethoxy-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 135716598
4-ethoxy-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 137122802
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(4-methoxyanilino)propanamide
CID 86771790
(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 137152048
2-(4-ethoxyanilino)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 135533748
N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide
CID 5233220
(2R)-2-hydroxy-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 137172631
(2R)-2-(4-methoxyanilino)-N-[(4-methoxyphenyl)methylideneamino]propanamide
CID 840626
(2S)-2-(4-methoxyanilino)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]propanamide
CID 5431240
2-(4-ethoxyanilino)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide
CID 135957588
2-(4-bromoanilino)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]butanamide
CID 135716436
(2R)-2-(4-bromoanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]butanamide
CID 136757858

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-ethoxyanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide?
The IUPAC name of (2S)-2-(4-ethoxyanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide (CID 136705964) is (2S)-2-(4-ethoxyanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide.
What is the SMILES notation for (2S)-2-(4-ethoxyanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide?
The canonical SMILES for (2S)-2-(4-ethoxyanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide is CCOc1ccc(N[C@@H](C)C(=O)N/N=C\c2ccc(O)c(OC)c2)cc1.
What is the InChIKey of (2S)-2-(4-ethoxyanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide?
The InChIKey is MJUNAHFLQRZUTD-RQZLXBNYSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-4-26-16-8-6-15(7-9-16)21-13(2)19(24)22-20-12-14-5-10-17(23)18(11-14)25-3/h5-13,21,23H,4H2,1-3H3,(H,22,24)/b20-12-/t13-/m0/s1.
What are the key properties of (2S)-2-(4-ethoxyanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide?
(2S)-2-(4-ethoxyanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide has a molecular weight of 357.41 g/mol, XLogP of 2.75, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-ethoxyanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide is sourced from PubChem (CID 136705964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).