3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide;hydrochloride

C20H26ClN3O4 — CID 163329773

IUPAC3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide;hydrochloride
SMILESCOc1ccc(CCNCCC(=O)N/N=C/c2ccc(O)cc2)cc1OC.Cl
InChIInChI=1S/C20H25N3O4.ClH/c1-26-18-8-5-15(13-19(18)27-2)9-11-21-12-10-20(25)23-22-14-16-3-6-17(24)7-4-16;/h3-8,13-14,21,24H,9-12H2,1-2H3,(H,23,25);1H/b22-14+;
InChIKeyBVEOILFPKJQIMN-CWUUNJJBSA-N
MW407.90 g/mol
LogP2.50
Rot. Bonds10

About 3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide;hydrochloride

3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide;hydrochloride (PubChem CID 163329773) has the molecular formula C20H26ClN3O4 and a molecular weight of 407.90 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide;hydrochloride.

Molecular Properties

Compound Name3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide;hydrochloride
PubChem CID163329773
Molecular FormulaC20H26ClN3O4
Molecular Weight407.90 g/mol
Exact Mass407.16
IUPAC Name3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide;hydrochloride
SMILESCOc1ccc(CCNCCC(=O)N/N=C/c2ccc(O)cc2)cc1OC.Cl
InChIInChI=1S/C20H25N3O4.ClH/c1-26-18-8-5-15(13-19(18)27-2)9-11-21-12-10-20(25)23-22-14-16-3-6-17(24)7-4-16;/h3-8,13-14,21,24H,9-12H2,1-2H3,(H,23,25);1H/b22-14+;
InChIKeyBVEOILFPKJQIMN-CWUUNJJBSA-N
XLogP2.50
TPSA92.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.90
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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

3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-[(4-hydroxyphenyl)methylideneamino]propanamide;hydrochloride
CID 171151540
3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-[(2-hydroxyphenyl)methylideneamino]propanamide;hydrochloride
CID 171151539
3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide
CID 135913097
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(Z)-(4-methoxyphenyl)methylideneamino]oxamide
CID 8900282
N-[2-[(2Z)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 136861906
4-[(Z)-[[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid
CID 6326501
N,N'-bis[(3,4-dimethoxyphenyl)methylideneamino]propanediamide
CID 5144233
2-(3,4-dimethoxyphenyl)-N-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]acetamide
CID 7342212
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]pentanamide
CID 5381106
N-(2,4-difluorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propanamide
CID 109027869
2-(4-hydroxyphenyl)-N-[(Z)-(4-methoxy-3-propan-2-yloxyphenyl)methylideneamino]acetamide
CID 110515650
N,N'-bis[(Z)-(4-hydroxyphenyl)methylideneamino]butanediamide
CID 136704221

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide;hydrochloride?
The IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide;hydrochloride (CID 163329773) is 3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide;hydrochloride.
What is the SMILES notation for 3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide;hydrochloride?
The canonical SMILES for 3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide;hydrochloride is COc1ccc(CCNCCC(=O)N/N=C/c2ccc(O)cc2)cc1OC.Cl.
What is the InChIKey of 3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide;hydrochloride?
The InChIKey is BVEOILFPKJQIMN-CWUUNJJBSA-N. The full InChI is InChI=1S/C20H25N3O4.ClH/c1-26-18-8-5-15(13-19(18)27-2)9-11-21-12-10-20(25)23-22-14-16-3-6-17(24)7-4-16;/h3-8,13-14,21,24H,9-12H2,1-2H3,(H,23,25);1H/b22-14+;.
What are the key properties of 3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide;hydrochloride?
3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide;hydrochloride has a molecular weight of 407.90 g/mol, XLogP of 2.50, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide;hydrochloride is sourced from PubChem (CID 163329773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).