N-[(E)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-3-(4-methylpiperazin-1-yl)propanamide

C17H24N4O4 — CID 6898543

IUPACN-[(E)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-3-(4-methylpiperazin-1-yl)propanamide
SMILESCOc1cc(/C=N/NC(=O)CCN2CCN(C)CC2)cc2c1OCO2
InChIInChI=1S/C17H24N4O4/c1-20-5-7-21(8-6-20)4-3-16(22)19-18-11-13-9-14(23-2)17-15(10-13)24-12-25-17/h9-11H,3-8,12H2,1-2H3,(H,19,22)/b18-11+
InChIKeyCQWSIXOAKURMBV-WOJGMQOQSA-N
MW348.40 g/mol
LogP0.51
Rot. Bonds6

About N-[(E)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-3-(4-methylpiperazin-1-yl)propanamide

N-[(E)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-3-(4-methylpiperazin-1-yl)propanamide (PubChem CID 6898543) has the molecular formula C17H24N4O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is N-[(E)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-3-(4-methylpiperazin-1-yl)propanamide.

Molecular Properties

Compound NameN-[(E)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-3-(4-methylpiperazin-1-yl)propanamide
PubChem CID6898543
Molecular FormulaC17H24N4O4
Molecular Weight348.40 g/mol
Exact Mass348.18
IUPAC NameN-[(E)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-3-(4-methylpiperazin-1-yl)propanamide
SMILESCOc1cc(/C=N/NC(=O)CCN2CCN(C)CC2)cc2c1OCO2
InChIInChI=1S/C17H24N4O4/c1-20-5-7-21(8-6-20)4-3-16(22)19-18-11-13-9-14(23-2)17-15(10-13)24-12-25-17/h9-11H,3-8,12H2,1-2H3,(H,19,22)/b18-11+
InChIKeyCQWSIXOAKURMBV-WOJGMQOQSA-N
XLogP0.51
TPSA75.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-benzyl-1-piperazinyl)-N'-(3,4,5-trimethoxybenzylidene)propanohydrazide
CID 5435010
1-{N'-[(E)-2H-1,3-benzodioxol-5-ylmethylidene]hydrazinecarbonyl}-N-[3-(morpholin-4-yl)propyl]formamide
CID 9593848
N-[3-(Morpholin-4-YL)propyl]-1-{N'-[(E)-(3,4,5-trimethoxyphenyl)methylidene]hydrazinecarbonyl}formamide
CID 46500386
Ammonium, (((3,4,5-trimethoxybenzylidene)hydrazino)carbonylmethylene)-trimethyl-, chloride
CID 9570971
3-piperidin-1-yl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]propanamide
CID 5533008
trimethyl-[2-oxo-2-[(2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]ethyl]azanium chloride
CID 6435675
trimethyl-[2-oxo-2-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylene]hydrazino]ethyl]ammonium
CID 9570972
N'-[(7-methoxy-1,3-benzodioxol-5-yl)methylene]-2-(4-methyl-1-piperazinyl)acetohydrazide
CID 5407046
N'-(4-hydroxy-3,5-dimethoxybenzylidene)-3-(4-methyl-1-piperazinyl)propanohydrazide
CID 135478400
trimethyl-[2-oxo-2-[(2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]ethyl]azanium
CID 5474851
N-[(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-3-(4-methylpiperazin-1-yl)propanamide
CID 790930
3-(4-benzylpiperazin-1-yl)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]propanamide
CID 1034096

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-3-(4-methylpiperazin-1-yl)propanamide?
The IUPAC name of N-[(E)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-3-(4-methylpiperazin-1-yl)propanamide (CID 6898543) is N-[(E)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-3-(4-methylpiperazin-1-yl)propanamide.
What is the SMILES notation for N-[(E)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-3-(4-methylpiperazin-1-yl)propanamide?
The canonical SMILES for N-[(E)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-3-(4-methylpiperazin-1-yl)propanamide is COc1cc(/C=N/NC(=O)CCN2CCN(C)CC2)cc2c1OCO2.
What is the InChIKey of N-[(E)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-3-(4-methylpiperazin-1-yl)propanamide?
The InChIKey is CQWSIXOAKURMBV-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H24N4O4/c1-20-5-7-21(8-6-20)4-3-16(22)19-18-11-13-9-14(23-2)17-15(10-13)24-12-25-17/h9-11H,3-8,12H2,1-2H3,(H,19,22)/b18-11+.
What are the key properties of N-[(E)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-3-(4-methylpiperazin-1-yl)propanamide?
N-[(E)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-3-(4-methylpiperazin-1-yl)propanamide has a molecular weight of 348.40 g/mol, XLogP of 0.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-3-(4-methylpiperazin-1-yl)propanamide is sourced from PubChem (CID 6898543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).