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

C20H26ClN3O4 — CID 171151539

IUPAC3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-[(2-hydroxyphenyl)methylideneamino]propanamide;hydrochloride
SMILESCOc1ccc(CCNCCC(=O)NN=Cc2ccccc2O)cc1OC.Cl
InChIInChI=1S/C20H25N3O4.ClH/c1-26-18-8-7-15(13-19(18)27-2)9-11-21-12-10-20(25)23-22-14-16-5-3-4-6-17(16)24;/h3-8,13-14,21,24H,9-12H2,1-2H3,(H,23,25);1H
InChIKeyKZJCAHVPAPTPDS-UHFFFAOYSA-N
MW407.90 g/mol
LogP2.50
Rot. Bonds10

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

3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-[(2-hydroxyphenyl)methylideneamino]propanamide;hydrochloride (PubChem CID 171151539) 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-[(2-hydroxyphenyl)methylideneamino]propanamide;hydrochloride.

Molecular Properties

Compound Name3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-[(2-hydroxyphenyl)methylideneamino]propanamide;hydrochloride
PubChem CID171151539
Molecular FormulaC20H26ClN3O4
Molecular Weight407.90 g/mol
Exact Mass407.16
IUPAC Name3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-[(2-hydroxyphenyl)methylideneamino]propanamide;hydrochloride
SMILESCOc1ccc(CCNCCC(=O)NN=Cc2ccccc2O)cc1OC.Cl
InChIInChI=1S/C20H25N3O4.ClH/c1-26-18-8-7-15(13-19(18)27-2)9-11-21-12-10-20(25)23-22-14-16-5-3-4-6-17(16)24;/h3-8,13-14,21,24H,9-12H2,1-2H3,(H,23,25);1H
InChIKeyKZJCAHVPAPTPDS-UHFFFAOYSA-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_A(479)', '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-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide;hydrochloride
CID 163329773
2-(3,4-dimethoxyphenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 137122723
3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide
CID 135913097
N-[(Z)-(2-hydroxyphenyl)methylideneamino]-4-(4-methoxy-3-methylphenyl)butanamide
CID 135420204
N-[2-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 136732655
2-(3,4-dimethoxyphenyl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135579478
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(2-fluorophenyl)methylideneamino]oxamide
CID 2250985
N-[(Z)-(5-tert-butyl-2-hydroxyphenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
CID 136801961
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(Z)-(2-propoxyphenyl)methylideneamino]oxamide
CID 8988782
N-(2,6-difluorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propanamide
CID 109027882
N-[3-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide
CID 135715603

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-[(2-hydroxyphenyl)methylideneamino]propanamide;hydrochloride?
The IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-[(2-hydroxyphenyl)methylideneamino]propanamide;hydrochloride (CID 171151539) is 3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-[(2-hydroxyphenyl)methylideneamino]propanamide;hydrochloride.
What is the SMILES notation for 3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-[(2-hydroxyphenyl)methylideneamino]propanamide;hydrochloride?
The canonical SMILES for 3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-[(2-hydroxyphenyl)methylideneamino]propanamide;hydrochloride is COc1ccc(CCNCCC(=O)NN=Cc2ccccc2O)cc1OC.Cl.
What is the InChIKey of 3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-[(2-hydroxyphenyl)methylideneamino]propanamide;hydrochloride?
The InChIKey is KZJCAHVPAPTPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4.ClH/c1-26-18-8-7-15(13-19(18)27-2)9-11-21-12-10-20(25)23-22-14-16-5-3-4-6-17(16)24;/h3-8,13-14,21,24H,9-12H2,1-2H3,(H,23,25);1H.
What are the key properties of 3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-[(2-hydroxyphenyl)methylideneamino]propanamide;hydrochloride?
3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-[(2-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-[(2-hydroxyphenyl)methylideneamino]propanamide;hydrochloride is sourced from PubChem (CID 171151539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).