N-[5-(2,6-dimethylanilino)-2-pyridinyl]-1,3-benzodioxole-5-carboxamide

C21H19N3O3 — CID 113032271

IUPACN-[5-(2,6-dimethylanilino)-2-pyridinyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1cccc(C)c1Nc1ccc(NC(=O)c2ccc3c(c2)OCO3)nc1
InChIInChI=1S/C21H19N3O3/c1-13-4-3-5-14(2)20(13)23-16-7-9-19(22-11-16)24-21(25)15-6-8-17-18(10-15)27-12-26-17/h3-11,23H,12H2,1-2H3,(H,22,24,25)
InChIKeyHMUWLSMGWIWKTE-UHFFFAOYSA-N
MW361.40 g/mol
LogP4.42
Rot. Bonds4

About N-[5-(2,6-dimethylanilino)-2-pyridinyl]-1,3-benzodioxole-5-carboxamide

N-[5-(2,6-dimethylanilino)-2-pyridinyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 113032271) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is N-[5-(2,6-dimethylanilino)-2-pyridinyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[5-(2,6-dimethylanilino)-2-pyridinyl]-1,3-benzodioxole-5-carboxamide
PubChem CID113032271
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC NameN-[5-(2,6-dimethylanilino)-2-pyridinyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1cccc(C)c1Nc1ccc(NC(=O)c2ccc3c(c2)OCO3)nc1
InChIInChI=1S/C21H19N3O3/c1-13-4-3-5-14(2)20(13)23-16-7-9-19(22-11-16)24-21(25)15-6-8-17-18(10-15)27-12-26-17/h3-11,23H,12H2,1-2H3,(H,22,24,25)
InChIKeyHMUWLSMGWIWKTE-UHFFFAOYSA-N
XLogP4.42
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-(2,4,6-trimethylanilino)-2-pyridinyl]-1,3-benzodioxole-5-carboxamide
CID 113032826
N-[5-(1,3-benzodioxol-5-ylamino)-2-pyridinyl]-4-methylbenzamide
CID 113036144
N-(5-methyl-2-pyridinyl)-1,3-benzodioxole-5-carboxamide
CID 669665
N-[5-(2-chloroanilino)-2-pyridinyl]-1,3-benzodioxole-5-carboxamide
CID 113033223
N-[5-(2,6-dimethylanilino)-2-pyridinyl]-3,4-dimethoxybenzamide
CID 113032261
N-[5-(2,6-dimethylanilino)-2-pyridinyl]-3-fluorobenzamide
CID 113032254
N-[5-(2-propan-2-yloxyanilino)-2-pyridinyl]-1,3-benzodioxole-5-carboxamide
CID 113034521
N-[6-(3-acetylanilino)-3-pyridinyl]-1,3-benzodioxole-5-carboxamide
CID 113020338
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-acetamido-2-pyridinyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 166209984
N-(5-chloro-2-pyridinyl)-1,3-benzodioxole-5-carboxamide
CID 952845

Frequently Asked Questions

What is the IUPAC name of N-[5-(2,6-dimethylanilino)-2-pyridinyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[5-(2,6-dimethylanilino)-2-pyridinyl]-1,3-benzodioxole-5-carboxamide (CID 113032271) is N-[5-(2,6-dimethylanilino)-2-pyridinyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[5-(2,6-dimethylanilino)-2-pyridinyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[5-(2,6-dimethylanilino)-2-pyridinyl]-1,3-benzodioxole-5-carboxamide is Cc1cccc(C)c1Nc1ccc(NC(=O)c2ccc3c(c2)OCO3)nc1.
What is the InChIKey of N-[5-(2,6-dimethylanilino)-2-pyridinyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is HMUWLSMGWIWKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3/c1-13-4-3-5-14(2)20(13)23-16-7-9-19(22-11-16)24-21(25)15-6-8-17-18(10-15)27-12-26-17/h3-11,23H,12H2,1-2H3,(H,22,24,25).
What are the key properties of N-[5-(2,6-dimethylanilino)-2-pyridinyl]-1,3-benzodioxole-5-carboxamide?
N-[5-(2,6-dimethylanilino)-2-pyridinyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 361.40 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,6-dimethylanilino)-2-pyridinyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 113032271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).