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

C17H24N4O4 — CID 790930

IUPACN-[(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-3-(4-methylpiperazin-1-yl)propanamide
SMILESCOc1cc(C=NNC(=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)
InChIKeyCQWSIXOAKURMBV-UHFFFAOYSA-N
MW348.40 g/mol
LogP0.51
Rot. Bonds6

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

N-[(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-3-(4-methylpiperazin-1-yl)propanamide (PubChem CID 790930) has the molecular formula C17H24N4O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is N-[(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-3-(4-methylpiperazin-1-yl)propanamide.

Molecular Properties

Compound NameN-[(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-3-(4-methylpiperazin-1-yl)propanamide
PubChem CID790930
Molecular FormulaC17H24N4O4
Molecular Weight348.40 g/mol
Exact Mass348.18
IUPAC NameN-[(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-3-(4-methylpiperazin-1-yl)propanamide
SMILESCOc1cc(C=NNC(=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)
InChIKeyCQWSIXOAKURMBV-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of N-[(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-3-(4-methylpiperazin-1-yl)propanamide?
The IUPAC name of N-[(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-3-(4-methylpiperazin-1-yl)propanamide (CID 790930) is N-[(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-3-(4-methylpiperazin-1-yl)propanamide.
What is the SMILES notation for N-[(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-3-(4-methylpiperazin-1-yl)propanamide?
The canonical SMILES for N-[(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-3-(4-methylpiperazin-1-yl)propanamide is COc1cc(C=NNC(=O)CCN2CCN(C)CC2)cc2c1OCO2.
What is the InChIKey of N-[(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-3-(4-methylpiperazin-1-yl)propanamide?
The InChIKey is CQWSIXOAKURMBV-UHFFFAOYSA-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).
What are the key properties of N-[(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-3-(4-methylpiperazin-1-yl)propanamide?
N-[(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-[(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-3-(4-methylpiperazin-1-yl)propanamide is sourced from PubChem (CID 790930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).