N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-(4-methylpiperazin-1-yl)propanamide

C17H26N4O4 — CID 135478400

IUPACN-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-(4-methylpiperazin-1-yl)propanamide
SMILESCOc1cc(/C=N/NC(=O)CCN2CCN(C)CC2)cc(OC)c1O
InChIInChI=1S/C17H26N4O4/c1-20-6-8-21(9-7-20)5-4-16(22)19-18-12-13-10-14(24-2)17(23)15(11-13)25-3/h10-12,23H,4-9H2,1-3H3,(H,19,22)/b18-12+
InChIKeyFCDUMWKEYDTEHE-LDADJPATSA-N
MW350.42 g/mol
LogP0.50
Rot. Bonds7

About N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-(4-methylpiperazin-1-yl)propanamide

N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-(4-methylpiperazin-1-yl)propanamide (PubChem CID 135478400) has the molecular formula C17H26N4O4 and a molecular weight of 350.42 g/mol. Its IUPAC name is N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-(4-methylpiperazin-1-yl)propanamide.

Molecular Properties

Compound NameN-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-(4-methylpiperazin-1-yl)propanamide
PubChem CID135478400
Molecular FormulaC17H26N4O4
Molecular Weight350.42 g/mol
Exact Mass350.20
IUPAC NameN-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-(4-methylpiperazin-1-yl)propanamide
SMILESCOc1cc(/C=N/NC(=O)CCN2CCN(C)CC2)cc(OC)c1O
InChIInChI=1S/C17H26N4O4/c1-20-6-8-21(9-7-20)5-4-16(22)19-18-12-13-10-14(24-2)17(23)15(11-13)25-3/h10-12,23H,4-9H2,1-3H3,(H,19,22)/b18-12+
InChIKeyFCDUMWKEYDTEHE-LDADJPATSA-N
XLogP0.50
TPSA86.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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

N'-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]oxamide
CID 135433201
Piperidin-1-yl-acetic acid (3-ethoxy-4-hydroxy-benzylidene)-hydrazide
CID 135537550
4-[(E)-(2,6-dimethylpiperidin-1-yl)iminomethyl]-2,6-dimethoxyphenol
CID 135548581
2-[(3,5-Dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-YL)amino]-N'-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylidene]propanohydrazide
CID 135412061
3-(4-benzyl-1-piperazinyl)-N'-(3,4,5-trimethoxybenzylidene)propanohydrazide
CID 5435010
N'-[(7-methoxy-1,3-benzodioxol-5-yl)methylene]-3-(4-methyl-1-piperazinyl)propanohydrazide
CID 6898543
N'-(4-hydroxy-3-methoxybenzylidene)-3-(1-piperidinyl)propanohydrazide
CID 135433303
N-[3-(Morpholin-4-YL)propyl]-1-{N'-[(E)-(3,4,5-trimethoxyphenyl)methylidene]hydrazinecarbonyl}formamide
CID 46500386
N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N-(3-morpholin-4-ylpropyl)oxamide
CID 155521998
N'-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-N-(3-morpholin-4-ylpropyl)oxamide
CID 155566054
Ammonium, (((3,4,5-trimethoxybenzylidene)hydrazino)carbonylmethylene)-trimethyl-, chloride
CID 9570971
(3R,5R)-5-[2-[(2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid
CID 155519191

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-(4-methylpiperazin-1-yl)propanamide?
The IUPAC name of N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-(4-methylpiperazin-1-yl)propanamide (CID 135478400) is N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-(4-methylpiperazin-1-yl)propanamide.
What is the SMILES notation for N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-(4-methylpiperazin-1-yl)propanamide?
The canonical SMILES for N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-(4-methylpiperazin-1-yl)propanamide is COc1cc(/C=N/NC(=O)CCN2CCN(C)CC2)cc(OC)c1O.
What is the InChIKey of N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-(4-methylpiperazin-1-yl)propanamide?
The InChIKey is FCDUMWKEYDTEHE-LDADJPATSA-N. The full InChI is InChI=1S/C17H26N4O4/c1-20-6-8-21(9-7-20)5-4-16(22)19-18-12-13-10-14(24-2)17(23)15(11-13)25-3/h10-12,23H,4-9H2,1-3H3,(H,19,22)/b18-12+.
What are the key properties of N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-(4-methylpiperazin-1-yl)propanamide?
N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-(4-methylpiperazin-1-yl)propanamide has a molecular weight of 350.42 g/mol, XLogP of 0.50, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-(4-methylpiperazin-1-yl)propanamide is sourced from PubChem (CID 135478400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).