N-[6-[3-(dimethylamino)propylamino]pyridazin-3-yl]-1,3-benzodioxole-5-carboxamide

C17H21N5O3 — CID 113040137

IUPACN-[6-[3-(dimethylamino)propylamino]pyridazin-3-yl]-1,3-benzodioxole-5-carboxamide
SMILESCN(C)CCCNc1ccc(NC(=O)c2ccc3c(c2)OCO3)nn1
InChIInChI=1S/C17H21N5O3/c1-22(2)9-3-8-18-15-6-7-16(21-20-15)19-17(23)12-4-5-13-14(10-12)25-11-24-13/h4-7,10H,3,8-9,11H2,1-2H3,(H,18,20)(H,19,21,23)
InChIKeyYZIMPGQPIXRASW-UHFFFAOYSA-N
MW343.39 g/mol
LogP1.82
Rot. Bonds7

About N-[6-[3-(dimethylamino)propylamino]pyridazin-3-yl]-1,3-benzodioxole-5-carboxamide

N-[6-[3-(dimethylamino)propylamino]pyridazin-3-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 113040137) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is N-[6-[3-(dimethylamino)propylamino]pyridazin-3-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[6-[3-(dimethylamino)propylamino]pyridazin-3-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID113040137
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC NameN-[6-[3-(dimethylamino)propylamino]pyridazin-3-yl]-1,3-benzodioxole-5-carboxamide
SMILESCN(C)CCCNc1ccc(NC(=O)c2ccc3c(c2)OCO3)nn1
InChIInChI=1S/C17H21N5O3/c1-22(2)9-3-8-18-15-6-7-16(21-20-15)19-17(23)12-4-5-13-14(10-12)25-11-24-13/h4-7,10H,3,8-9,11H2,1-2H3,(H,18,20)(H,19,21,23)
InChIKeyYZIMPGQPIXRASW-UHFFFAOYSA-N
XLogP1.82
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[6-(pentylamino)pyridazin-3-yl]-1,3-benzodioxole-5-carboxamide
CID 113044676
3,4-dichloro-N-[6-[3-(dimethylamino)propylamino]pyridazin-3-yl]benzamide
CID 113040114
N-[6-(dipropylamino)pyridazin-3-yl]-1,3-benzodioxole-5-carboxamide
CID 113045169
N-[4-(dimethylamino)butyl]-1,3-benzodioxole-5-carboxamide
CID 110463600
N-[6-(1,3-benzodioxol-5-ylamino)pyridazin-3-yl]-1,3-benzodioxole-5-carboxamide
CID 113050244
N-[6-(furan-2-ylmethylamino)pyridazin-3-yl]-1,3-benzodioxole-5-carboxamide
CID 113040678
N-[2-(dimethylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 892533
N-[6-(pyridin-2-ylmethylamino)pyridazin-3-yl]-1,3-benzodioxole-5-carboxamide
CID 113042002
4-chloro-N-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]benzamide
CID 113039930
6-(1,3-benzodioxol-5-ylamino)-N-[3-(dimethylamino)propyl]pyridazine-3-carboxamide
CID 109116094
N-[6-(3-methylanilino)pyridazin-3-yl]-1,3-benzodioxole-5-carboxamide
CID 113045734
3-N-(1,3-benzodioxol-5-yl)-1-N-[3-(dimethylamino)propyl]benzene-1,3-dicarboxamide
CID 109053473

Frequently Asked Questions

What is the IUPAC name of N-[6-[3-(dimethylamino)propylamino]pyridazin-3-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[6-[3-(dimethylamino)propylamino]pyridazin-3-yl]-1,3-benzodioxole-5-carboxamide (CID 113040137) is N-[6-[3-(dimethylamino)propylamino]pyridazin-3-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[6-[3-(dimethylamino)propylamino]pyridazin-3-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[6-[3-(dimethylamino)propylamino]pyridazin-3-yl]-1,3-benzodioxole-5-carboxamide is CN(C)CCCNc1ccc(NC(=O)c2ccc3c(c2)OCO3)nn1.
What is the InChIKey of N-[6-[3-(dimethylamino)propylamino]pyridazin-3-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is YZIMPGQPIXRASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-22(2)9-3-8-18-15-6-7-16(21-20-15)19-17(23)12-4-5-13-14(10-12)25-11-24-13/h4-7,10H,3,8-9,11H2,1-2H3,(H,18,20)(H,19,21,23).
What are the key properties of N-[6-[3-(dimethylamino)propylamino]pyridazin-3-yl]-1,3-benzodioxole-5-carboxamide?
N-[6-[3-(dimethylamino)propylamino]pyridazin-3-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 343.39 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-(dimethylamino)propylamino]pyridazin-3-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 113040137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).