N-[5-(2-propan-2-yloxyanilino)-2-pyridinyl]-1,3-benzodioxole-5-carboxamide

C22H21N3O4 — CID 113034521

IUPACN-[5-(2-propan-2-yloxyanilino)-2-pyridinyl]-1,3-benzodioxole-5-carboxamide
SMILESCC(C)Oc1ccccc1Nc1ccc(NC(=O)c2ccc3c(c2)OCO3)nc1
InChIInChI=1S/C22H21N3O4/c1-14(2)29-18-6-4-3-5-17(18)24-16-8-10-21(23-12-16)25-22(26)15-7-9-19-20(11-15)28-13-27-19/h3-12,14,24H,13H2,1-2H3,(H,23,25,26)
InChIKeyDUHZRJYQWCDDKW-UHFFFAOYSA-N
MW391.43 g/mol
LogP4.59
Rot. Bonds6

About N-[5-(2-propan-2-yloxyanilino)-2-pyridinyl]-1,3-benzodioxole-5-carboxamide

N-[5-(2-propan-2-yloxyanilino)-2-pyridinyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 113034521) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is N-[5-(2-propan-2-yloxyanilino)-2-pyridinyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[5-(2-propan-2-yloxyanilino)-2-pyridinyl]-1,3-benzodioxole-5-carboxamide
PubChem CID113034521
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC NameN-[5-(2-propan-2-yloxyanilino)-2-pyridinyl]-1,3-benzodioxole-5-carboxamide
SMILESCC(C)Oc1ccccc1Nc1ccc(NC(=O)c2ccc3c(c2)OCO3)nc1
InChIInChI=1S/C22H21N3O4/c1-14(2)29-18-6-4-3-5-17(18)24-16-8-10-21(23-12-16)25-22(26)15-7-9-19-20(11-15)28-13-27-19/h3-12,14,24H,13H2,1-2H3,(H,23,25,26)
InChIKeyDUHZRJYQWCDDKW-UHFFFAOYSA-N
XLogP4.59
TPSA81.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-(2-chloroanilino)-2-pyridinyl]-1,3-benzodioxole-5-carboxamide
CID 113033223
N-(1,3-benzodioxol-5-yl)-5-(2-propan-2-yloxyanilino)pyrazine-2-carboxamide
CID 109293849
3-methoxy-N-[5-(2-propan-2-yloxyanilino)-2-pyridinyl]benzamide
CID 113034507
N-[5-(2,6-dimethylanilino)-2-pyridinyl]-1,3-benzodioxole-5-carboxamide
CID 113032271
N-[5-(2-propan-2-yloxyanilino)-2-pyridinyl]pyridine-3-carboxamide
CID 113034520
N-[5-(2,4,6-trimethylanilino)-2-pyridinyl]-1,3-benzodioxole-5-carboxamide
CID 113032826
N-[6-(2-cyanoanilino)-3-pyridinyl]-1,3-benzodioxole-5-carboxamide
CID 113022682
N-(2-propan-2-yloxyphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 38999351
N-[5-(1,3-benzodioxol-5-ylamino)-2-pyridinyl]-4-methylbenzamide
CID 113036144
N-[5-(1,3-benzodioxol-5-ylamino)-2-pyridinyl]-4-methoxybenzamide
CID 113036150
N-[6-(3-methoxyanilino)-3-pyridinyl]-1,3-benzodioxole-5-carboxamide
CID 113019421
N-(5-methyl-2-pyridinyl)-1,3-benzodioxole-5-carboxamide
CID 669665

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-propan-2-yloxyanilino)-2-pyridinyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[5-(2-propan-2-yloxyanilino)-2-pyridinyl]-1,3-benzodioxole-5-carboxamide (CID 113034521) is N-[5-(2-propan-2-yloxyanilino)-2-pyridinyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[5-(2-propan-2-yloxyanilino)-2-pyridinyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[5-(2-propan-2-yloxyanilino)-2-pyridinyl]-1,3-benzodioxole-5-carboxamide is CC(C)Oc1ccccc1Nc1ccc(NC(=O)c2ccc3c(c2)OCO3)nc1.
What is the InChIKey of N-[5-(2-propan-2-yloxyanilino)-2-pyridinyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is DUHZRJYQWCDDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-14(2)29-18-6-4-3-5-17(18)24-16-8-10-21(23-12-16)25-22(26)15-7-9-19-20(11-15)28-13-27-19/h3-12,14,24H,13H2,1-2H3,(H,23,25,26).
What are the key properties of N-[5-(2-propan-2-yloxyanilino)-2-pyridinyl]-1,3-benzodioxole-5-carboxamide?
N-[5-(2-propan-2-yloxyanilino)-2-pyridinyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 391.43 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-propan-2-yloxyanilino)-2-pyridinyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 113034521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).