N-[6-(4-chloro-2-methylanilino)-3-pyridinyl]-1,3-benzodioxole-5-carboxamide

C20H16ClN3O3 — CID 113018852

IUPACN-[6-(4-chloro-2-methylanilino)-3-pyridinyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1cc(Cl)ccc1Nc1ccc(NC(=O)c2ccc3c(c2)OCO3)cn1
InChIInChI=1S/C20H16ClN3O3/c1-12-8-14(21)3-5-16(12)24-19-7-4-15(10-22-19)23-20(25)13-2-6-17-18(9-13)27-11-26-17/h2-10H,11H2,1H3,(H,22,24)(H,23,25)
InChIKeyOZONDAVGRCMQJX-UHFFFAOYSA-N
MW381.82 g/mol
LogP4.77
Rot. Bonds4

About N-[6-(4-chloro-2-methylanilino)-3-pyridinyl]-1,3-benzodioxole-5-carboxamide

N-[6-(4-chloro-2-methylanilino)-3-pyridinyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 113018852) has the molecular formula C20H16ClN3O3 and a molecular weight of 381.82 g/mol. Its IUPAC name is N-[6-(4-chloro-2-methylanilino)-3-pyridinyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[6-(4-chloro-2-methylanilino)-3-pyridinyl]-1,3-benzodioxole-5-carboxamide
PubChem CID113018852
Molecular FormulaC20H16ClN3O3
Molecular Weight381.82 g/mol
Exact Mass381.09
IUPAC NameN-[6-(4-chloro-2-methylanilino)-3-pyridinyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1cc(Cl)ccc1Nc1ccc(NC(=O)c2ccc3c(c2)OCO3)cn1
InChIInChI=1S/C20H16ClN3O3/c1-12-8-14(21)3-5-16(12)24-19-7-4-15(10-22-19)23-20(25)13-2-6-17-18(9-13)27-11-26-17/h2-10H,11H2,1H3,(H,22,24)(H,23,25)
InChIKeyOZONDAVGRCMQJX-UHFFFAOYSA-N
XLogP4.77
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.82
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-yl)-6-(5-chloro-2-methylanilino)pyridine-3-carboxamide
CID 109163587
N-(4-chloro-2-methylphenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carboxamide
CID 109163651
2-(1,3-benzodioxol-5-ylamino)-N-(4-chloro-2-methylphenyl)pyridine-4-carboxamide
CID 109177657
N-(1,3-benzodioxol-5-yl)-6-(2,5-dimethylanilino)pyridine-3-carboxamide
CID 109162602
N-[6-(3-acetylanilino)-3-pyridinyl]-1,3-benzodioxole-5-carboxamide
CID 113020338
N-(5-chloro-2-pyridinyl)-1,3-benzodioxole-5-carboxamide
CID 952845
N-[6-(2-cyanoanilino)-3-pyridinyl]-1,3-benzodioxole-5-carboxamide
CID 113022682
3-chloro-N-[6-(2,4-dimethylanilino)-3-pyridinyl]benzamide
CID 113016786
N-[5-(2,6-dimethylanilino)-2-pyridinyl]-1,3-benzodioxole-5-carboxamide
CID 113032271
N-[5-(2,4,6-trimethylanilino)-2-pyridinyl]-1,3-benzodioxole-5-carboxamide
CID 113032826
N-[6-(3-methoxyanilino)-3-pyridinyl]-1,3-benzodioxole-5-carboxamide
CID 113019421
N-[5-(2-chloroanilino)-2-pyridinyl]-1,3-benzodioxole-5-carboxamide
CID 113033223

Frequently Asked Questions

What is the IUPAC name of N-[6-(4-chloro-2-methylanilino)-3-pyridinyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[6-(4-chloro-2-methylanilino)-3-pyridinyl]-1,3-benzodioxole-5-carboxamide (CID 113018852) is N-[6-(4-chloro-2-methylanilino)-3-pyridinyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[6-(4-chloro-2-methylanilino)-3-pyridinyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[6-(4-chloro-2-methylanilino)-3-pyridinyl]-1,3-benzodioxole-5-carboxamide is Cc1cc(Cl)ccc1Nc1ccc(NC(=O)c2ccc3c(c2)OCO3)cn1.
What is the InChIKey of N-[6-(4-chloro-2-methylanilino)-3-pyridinyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is OZONDAVGRCMQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O3/c1-12-8-14(21)3-5-16(12)24-19-7-4-15(10-22-19)23-20(25)13-2-6-17-18(9-13)27-11-26-17/h2-10H,11H2,1H3,(H,22,24)(H,23,25).
What are the key properties of N-[6-(4-chloro-2-methylanilino)-3-pyridinyl]-1,3-benzodioxole-5-carboxamide?
N-[6-(4-chloro-2-methylanilino)-3-pyridinyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 381.82 g/mol, XLogP of 4.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-chloro-2-methylanilino)-3-pyridinyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 113018852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).