5-(butylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-3-carboxamide

C18H21N3O3 — CID 109224700

IUPAC5-(butylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-3-carboxamide
SMILESCCCCNc1cncc(C(=O)Nc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C18H21N3O3/c1-2-3-6-20-15-9-13(11-19-12-15)18(22)21-14-4-5-16-17(10-14)24-8-7-23-16/h4-5,9-12,20H,2-3,6-8H2,1H3,(H,21,22)
InChIKeyXHZFHWZJRHFYOB-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.32
Rot. Bonds6

About 5-(butylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-3-carboxamide

5-(butylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-3-carboxamide (PubChem CID 109224700) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 5-(butylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-(butylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-3-carboxamide
PubChem CID109224700
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name5-(butylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-3-carboxamide
SMILESCCCCNc1cncc(C(=O)Nc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C18H21N3O3/c1-2-3-6-20-15-9-13(11-19-12-15)18(22)21-14-4-5-16-17(10-14)24-8-7-23-16/h4-5,9-12,20H,2-3,6-8H2,1H3,(H,21,22)
InChIKeyXHZFHWZJRHFYOB-UHFFFAOYSA-N
XLogP3.32
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-yl)-5-[2-(dimethylamino)ethylamino]pyridine-3-carboxamide
CID 109229419
5-[(4-chlorophenyl)methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-3-carboxamide
CID 109234149
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(furan-2-ylmethylamino)pyridine-3-carboxamide
CID 109231602
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxypyridine-3-carboxamide
CID 63864601
5-(butylamino)-N-(4-methoxyphenyl)pyridine-3-carboxamide
CID 109224662
N-butyl-2,3-dihydro-1,4-benzodioxin-6-amine
CID 15482224
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-methoxyanilino)pyridine-3-carboxamide
CID 109245363
N-(1,3-benzodioxol-5-yl)-5-(butan-2-ylamino)pyridine-3-carboxamide
CID 109225469
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-ethyl-6-methylanilino)pyridine-3-carboxamide
CID 109243730
5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(3,5-dimethylphenyl)pyridine-3-carboxamide
CID 109243048
6-(butylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4-carboxamide
CID 109339973
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-methylanilino)pyridine-3-carboxamide
CID 109241801

Frequently Asked Questions

What is the IUPAC name of 5-(butylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-3-carboxamide?
The IUPAC name of 5-(butylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-3-carboxamide (CID 109224700) is 5-(butylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-3-carboxamide.
What is the SMILES notation for 5-(butylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-3-carboxamide?
The canonical SMILES for 5-(butylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-3-carboxamide is CCCCNc1cncc(C(=O)Nc2ccc3c(c2)OCCO3)c1.
What is the InChIKey of 5-(butylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-3-carboxamide?
The InChIKey is XHZFHWZJRHFYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-2-3-6-20-15-9-13(11-19-12-15)18(22)21-14-4-5-16-17(10-14)24-8-7-23-16/h4-5,9-12,20H,2-3,6-8H2,1H3,(H,21,22).
What are the key properties of 5-(butylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-3-carboxamide?
5-(butylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-3-carboxamide has a molecular weight of 327.38 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(butylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-3-carboxamide is sourced from PubChem (CID 109224700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).