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

C17H20N4O3 — CID 113044676

IUPACN-[6-(pentylamino)pyridazin-3-yl]-1,3-benzodioxole-5-carboxamide
SMILESCCCCCNc1ccc(NC(=O)c2ccc3c(c2)OCO3)nn1
InChIInChI=1S/C17H20N4O3/c1-2-3-4-9-18-15-7-8-16(21-20-15)19-17(22)12-5-6-13-14(10-12)24-11-23-13/h5-8,10H,2-4,9,11H2,1H3,(H,18,20)(H,19,21,22)
InChIKeyLDZITKQMQOVJCX-UHFFFAOYSA-N
MW328.37 g/mol
LogP3.06
Rot. Bonds7

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

N-[6-(pentylamino)pyridazin-3-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 113044676) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is N-[6-(pentylamino)pyridazin-3-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[6-(pentylamino)pyridazin-3-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID113044676
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC NameN-[6-(pentylamino)pyridazin-3-yl]-1,3-benzodioxole-5-carboxamide
SMILESCCCCCNc1ccc(NC(=O)c2ccc3c(c2)OCO3)nn1
InChIInChI=1S/C17H20N4O3/c1-2-3-4-9-18-15-7-8-16(21-20-15)19-17(22)12-5-6-13-14(10-12)24-11-23-13/h5-8,10H,2-4,9,11H2,1H3,(H,18,20)(H,19,21,22)
InChIKeyLDZITKQMQOVJCX-UHFFFAOYSA-N
XLogP3.06
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[6-[3-(dimethylamino)propylamino]pyridazin-3-yl]-1,3-benzodioxole-5-carboxamide
CID 113040137
N-[6-(dipropylamino)pyridazin-3-yl]-1,3-benzodioxole-5-carboxamide
CID 113045169
N-(1,3-benzodioxol-5-yl)-6-(butylamino)pyridazine-3-carboxamide
CID 109110742
N-[6-(butylamino)pyridazin-3-yl]-3,4-dimethylbenzamide
CID 113038336
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-[6-(pentylamino)pyridazin-3-yl]-1,3-benzodioxole-5-sulfonamide
CID 113044727
N-[6-(pyridin-2-ylmethylamino)pyridazin-3-yl]-1,3-benzodioxole-5-carboxamide
CID 113042002
N-[6-(4-ethylpiperazin-1-yl)pyridazin-3-yl]-1,3-benzodioxole-5-carboxamide
CID 113040373
N-[6-(butylamino)pyridazin-3-yl]-3,4-dimethoxybenzamide
CID 113038339
3,4,5-trimethoxy-N-[6-(pentylamino)pyridazin-3-yl]benzamide
CID 113044658
N-[6-(3-methylanilino)pyridazin-3-yl]-1,3-benzodioxole-5-carboxamide
CID 113045734

Frequently Asked Questions

What is the IUPAC name of N-[6-(pentylamino)pyridazin-3-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[6-(pentylamino)pyridazin-3-yl]-1,3-benzodioxole-5-carboxamide (CID 113044676) is N-[6-(pentylamino)pyridazin-3-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[6-(pentylamino)pyridazin-3-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[6-(pentylamino)pyridazin-3-yl]-1,3-benzodioxole-5-carboxamide is CCCCCNc1ccc(NC(=O)c2ccc3c(c2)OCO3)nn1.
What is the InChIKey of N-[6-(pentylamino)pyridazin-3-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is LDZITKQMQOVJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-2-3-4-9-18-15-7-8-16(21-20-15)19-17(22)12-5-6-13-14(10-12)24-11-23-13/h5-8,10H,2-4,9,11H2,1H3,(H,18,20)(H,19,21,22).
What are the key properties of N-[6-(pentylamino)pyridazin-3-yl]-1,3-benzodioxole-5-carboxamide?
N-[6-(pentylamino)pyridazin-3-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 328.37 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(pentylamino)pyridazin-3-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 113044676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).