N-[6-(3-acetylanilino)-3-pyridinyl]-1,3-benzodioxole-5-carboxamide

C21H17N3O4 — CID 113020338

IUPACN-[6-(3-acetylanilino)-3-pyridinyl]-1,3-benzodioxole-5-carboxamide
SMILESCC(=O)c1cccc(Nc2ccc(NC(=O)c3ccc4c(c3)OCO4)cn2)c1
InChIInChI=1S/C21H17N3O4/c1-13(25)14-3-2-4-16(9-14)23-20-8-6-17(11-22-20)24-21(26)15-5-7-18-19(10-15)28-12-27-18/h2-11H,12H2,1H3,(H,22,23)(H,24,26)
InChIKeyBKVPAJYFAGRXJZ-UHFFFAOYSA-N
MW375.38 g/mol
LogP4.01
Rot. Bonds5

About N-[6-(3-acetylanilino)-3-pyridinyl]-1,3-benzodioxole-5-carboxamide

N-[6-(3-acetylanilino)-3-pyridinyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 113020338) has the molecular formula C21H17N3O4 and a molecular weight of 375.38 g/mol. Its IUPAC name is N-[6-(3-acetylanilino)-3-pyridinyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[6-(3-acetylanilino)-3-pyridinyl]-1,3-benzodioxole-5-carboxamide
PubChem CID113020338
Molecular FormulaC21H17N3O4
Molecular Weight375.38 g/mol
Exact Mass375.12
IUPAC NameN-[6-(3-acetylanilino)-3-pyridinyl]-1,3-benzodioxole-5-carboxamide
SMILESCC(=O)c1cccc(Nc2ccc(NC(=O)c3ccc4c(c3)OCO4)cn2)c1
InChIInChI=1S/C21H17N3O4/c1-13(25)14-3-2-4-16(9-14)23-20-8-6-17(11-22-20)24-21(26)15-5-7-18-19(10-15)28-12-27-18/h2-11H,12H2,1H3,(H,22,23)(H,24,26)
InChIKeyBKVPAJYFAGRXJZ-UHFFFAOYSA-N
XLogP4.01
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[6-(3-methoxyanilino)-3-pyridinyl]-1,3-benzodioxole-5-carboxamide
CID 113019421
N-(4-acetylphenyl)-6-(1,3-benzodioxol-5-ylamino)pyridine-3-carboxamide
CID 109164518
N-(3-acetylphenyl)-6-(1,3-benzodioxol-5-ylmethylamino)pyridine-3-carboxamide
CID 109157444
N-[6-(3-acetylanilino)-3-pyridinyl]-3-fluorobenzamide
CID 113020314
N-(1,3-benzodioxol-5-yl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carboxamide
CID 109164809
N-[6-(4-chloro-2-methylanilino)-3-pyridinyl]-1,3-benzodioxole-5-carboxamide
CID 113018852
N-[5-(2,6-dimethylanilino)-2-pyridinyl]-1,3-benzodioxole-5-carboxamide
CID 113032271
N-[6-(2-cyanoanilino)-3-pyridinyl]-1,3-benzodioxole-5-carboxamide
CID 113022682
N-[6-(3-acetylanilino)-3-pyridinyl]-2-chlorobenzamide
CID 113020334
N-(4-acetylphenyl)-5-(1,3-benzodioxol-5-ylamino)pyrazine-2-carboxamide
CID 109294079
N-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-pyridinyl]-4-methylbenzamide
CID 113021649
N-[6-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide
CID 28902756

Frequently Asked Questions

What is the IUPAC name of N-[6-(3-acetylanilino)-3-pyridinyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[6-(3-acetylanilino)-3-pyridinyl]-1,3-benzodioxole-5-carboxamide (CID 113020338) is N-[6-(3-acetylanilino)-3-pyridinyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[6-(3-acetylanilino)-3-pyridinyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[6-(3-acetylanilino)-3-pyridinyl]-1,3-benzodioxole-5-carboxamide is CC(=O)c1cccc(Nc2ccc(NC(=O)c3ccc4c(c3)OCO4)cn2)c1.
What is the InChIKey of N-[6-(3-acetylanilino)-3-pyridinyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is BKVPAJYFAGRXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4/c1-13(25)14-3-2-4-16(9-14)23-20-8-6-17(11-22-20)24-21(26)15-5-7-18-19(10-15)28-12-27-18/h2-11H,12H2,1H3,(H,22,23)(H,24,26).
What are the key properties of N-[6-(3-acetylanilino)-3-pyridinyl]-1,3-benzodioxole-5-carboxamide?
N-[6-(3-acetylanilino)-3-pyridinyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 375.38 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(3-acetylanilino)-3-pyridinyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 113020338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).