N-[(1-butyl-3-methylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

C18H23N3O3 — CID 122159301

IUPACN-[(1-butyl-3-methylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESCCCCn1cc(CNC(=O)c2cccc3c2OCCO3)c(C)n1
InChIInChI=1S/C18H23N3O3/c1-3-4-8-21-12-14(13(2)20-21)11-19-18(22)15-6-5-7-16-17(15)24-10-9-23-16/h5-7,12H,3-4,8-11H2,1-2H3,(H,19,22)
InChIKeyYGPNLRCWLFVLPN-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.69
Rot. Bonds6

About N-[(1-butyl-3-methylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

N-[(1-butyl-3-methylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (PubChem CID 122159301) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is N-[(1-butyl-3-methylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.

Molecular Properties

Compound NameN-[(1-butyl-3-methylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
PubChem CID122159301
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC NameN-[(1-butyl-3-methylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESCCCCn1cc(CNC(=O)c2cccc3c2OCCO3)c(C)n1
InChIInChI=1S/C18H23N3O3/c1-3-4-8-21-12-14(13(2)20-21)11-19-18(22)15-6-5-7-16-17(15)24-10-9-23-16/h5-7,12H,3-4,8-11H2,1-2H3,(H,19,22)
InChIKeyYGPNLRCWLFVLPN-UHFFFAOYSA-N
XLogP2.69
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1-butyl-3-methylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The IUPAC name of N-[(1-butyl-3-methylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (CID 122159301) is N-[(1-butyl-3-methylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.
What is the SMILES notation for N-[(1-butyl-3-methylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The canonical SMILES for N-[(1-butyl-3-methylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is CCCCn1cc(CNC(=O)c2cccc3c2OCCO3)c(C)n1.
What is the InChIKey of N-[(1-butyl-3-methylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The InChIKey is YGPNLRCWLFVLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-3-4-8-21-12-14(13(2)20-21)11-19-18(22)15-6-5-7-16-17(15)24-10-9-23-16/h5-7,12H,3-4,8-11H2,1-2H3,(H,19,22).
What are the key properties of N-[(1-butyl-3-methylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
N-[(1-butyl-3-methylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide has a molecular weight of 329.40 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-butyl-3-methylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is sourced from PubChem (CID 122159301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).