3-(4-methylpiperazin-1-yl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]propanamide

C16H21N5O5 — CID 1376730

IUPAC3-(4-methylpiperazin-1-yl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]propanamide
SMILESCN1CCN(CCC(=O)NN=Cc2cc3c(cc2[N+](=O)[O-])OCO3)CC1
InChIInChI=1S/C16H21N5O5/c1-19-4-6-20(7-5-19)3-2-16(22)18-17-10-12-8-14-15(26-11-25-14)9-13(12)21(23)24/h8-10H,2-7,11H2,1H3,(H,18,22)
InChIKeyDYORPBZEAHBDFG-UHFFFAOYSA-N
MW363.37 g/mol
LogP0.41
Rot. Bonds6

About 3-(4-methylpiperazin-1-yl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]propanamide

3-(4-methylpiperazin-1-yl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]propanamide (PubChem CID 1376730) has the molecular formula C16H21N5O5 and a molecular weight of 363.37 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]propanamide.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]propanamide
PubChem CID1376730
Molecular FormulaC16H21N5O5
Molecular Weight363.37 g/mol
Exact Mass363.15
IUPAC Name3-(4-methylpiperazin-1-yl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]propanamide
SMILESCN1CCN(CCC(=O)NN=Cc2cc3c(cc2[N+](=O)[O-])OCO3)CC1
InChIInChI=1S/C16H21N5O5/c1-19-4-6-20(7-5-19)3-2-16(22)18-17-10-12-8-14-15(26-11-25-14)9-13(12)21(23)24/h8-10H,2-7,11H2,1H3,(H,18,22)
InChIKeyDYORPBZEAHBDFG-UHFFFAOYSA-N
XLogP0.41
TPSA109.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 3-(4-methylpiperazin-1-yl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]propanamide?
The IUPAC name of 3-(4-methylpiperazin-1-yl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]propanamide (CID 1376730) is 3-(4-methylpiperazin-1-yl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]propanamide.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]propanamide?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]propanamide is CN1CCN(CCC(=O)NN=Cc2cc3c(cc2[N+](=O)[O-])OCO3)CC1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]propanamide?
The InChIKey is DYORPBZEAHBDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O5/c1-19-4-6-20(7-5-19)3-2-16(22)18-17-10-12-8-14-15(26-11-25-14)9-13(12)21(23)24/h8-10H,2-7,11H2,1H3,(H,18,22).
What are the key properties of 3-(4-methylpiperazin-1-yl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]propanamide?
3-(4-methylpiperazin-1-yl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]propanamide has a molecular weight of 363.37 g/mol, XLogP of 0.41, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]propanamide is sourced from PubChem (CID 1376730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).