(2S)-2-(4-methoxyanilino)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]propanamide

C20H25N3O5 — CID 5431240

IUPAC(2S)-2-(4-methoxyanilino)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]propanamide
SMILESCOc1ccc(N[C@@H](C)C(=O)N/N=C\c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C20H25N3O5/c1-13(22-15-6-8-16(25-2)9-7-15)20(24)23-21-12-14-10-17(26-3)19(28-5)18(11-14)27-4/h6-13,22H,1-5H3,(H,23,24)/b21-12-/t13-/m0/s1
InChIKeyOAXXGBPKCOOBQU-KUARTLJMSA-N
MW387.44 g/mol
LogP2.67
Rot. Bonds9

About (2S)-2-(4-methoxyanilino)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]propanamide

(2S)-2-(4-methoxyanilino)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]propanamide (PubChem CID 5431240) has the molecular formula C20H25N3O5 and a molecular weight of 387.44 g/mol. Its IUPAC name is (2S)-2-(4-methoxyanilino)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name(2S)-2-(4-methoxyanilino)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]propanamide
PubChem CID5431240
Molecular FormulaC20H25N3O5
Molecular Weight387.44 g/mol
Exact Mass387.18
IUPAC Name(2S)-2-(4-methoxyanilino)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]propanamide
SMILESCOc1ccc(N[C@@H](C)C(=O)N/N=C\c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C20H25N3O5/c1-13(22-15-6-8-16(25-2)9-7-15)20(24)23-21-12-14-10-17(26-3)19(28-5)18(11-14)27-4/h6-13,22H,1-5H3,(H,23,24)/b21-12-/t13-/m0/s1
InChIKeyOAXXGBPKCOOBQU-KUARTLJMSA-N
XLogP2.67
TPSA90.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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

N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(4-methoxyanilino)propanamide
CID 86771790
(2R)-2-(4-methoxyanilino)-N-[(4-methoxyphenyl)methylideneamino]propanamide
CID 840626
4-methoxy-N-[1-oxo-1-[2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]propan-2-yl]benzamide
CID 4300570
2-(3-methylanilino)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]propanamide
CID 75539050
2-(4-methoxyanilino)-N-[(4-propan-2-ylphenyl)methylideneamino]propanamide
CID 5063444
N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-methoxyanilino)propanamide
CID 135679505
(2S)-2-(4-ethoxyanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 136705964
N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-methoxyanilino)propanamide
CID 5055270
(2S)-N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-methylanilino)propanamide
CID 136670500
N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2-(4-methoxyanilino)propanamide
CID 135782070
1-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]urea
CID 92856854
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-methoxyanilino)propanamide
CID 135957637

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-methoxyanilino)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]propanamide?
The IUPAC name of (2S)-2-(4-methoxyanilino)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]propanamide (CID 5431240) is (2S)-2-(4-methoxyanilino)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]propanamide.
What is the SMILES notation for (2S)-2-(4-methoxyanilino)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]propanamide?
The canonical SMILES for (2S)-2-(4-methoxyanilino)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]propanamide is COc1ccc(N[C@@H](C)C(=O)N/N=C\c2cc(OC)c(OC)c(OC)c2)cc1.
What is the InChIKey of (2S)-2-(4-methoxyanilino)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]propanamide?
The InChIKey is OAXXGBPKCOOBQU-KUARTLJMSA-N. The full InChI is InChI=1S/C20H25N3O5/c1-13(22-15-6-8-16(25-2)9-7-15)20(24)23-21-12-14-10-17(26-3)19(28-5)18(11-14)27-4/h6-13,22H,1-5H3,(H,23,24)/b21-12-/t13-/m0/s1.
What are the key properties of (2S)-2-(4-methoxyanilino)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]propanamide?
(2S)-2-(4-methoxyanilino)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]propanamide has a molecular weight of 387.44 g/mol, XLogP of 2.67, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-methoxyanilino)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]propanamide is sourced from PubChem (CID 5431240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).