2-(1,3-benzodioxol-5-ylamino)-N-(4-chloro-2-methylphenyl)pyridine-4-carboxamide

C20H16ClN3O3 — CID 109177657

IUPAC2-(1,3-benzodioxol-5-ylamino)-N-(4-chloro-2-methylphenyl)pyridine-4-carboxamide
SMILESCc1cc(Cl)ccc1NC(=O)c1ccnc(Nc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C20H16ClN3O3/c1-12-8-14(21)2-4-16(12)24-20(25)13-6-7-22-19(9-13)23-15-3-5-17-18(10-15)27-11-26-17/h2-10H,11H2,1H3,(H,22,23)(H,24,25)
InChIKeyFFIBMNIVWCGNPE-UHFFFAOYSA-N
MW381.82 g/mol
LogP4.77
Rot. Bonds4

About 2-(1,3-benzodioxol-5-ylamino)-N-(4-chloro-2-methylphenyl)pyridine-4-carboxamide

2-(1,3-benzodioxol-5-ylamino)-N-(4-chloro-2-methylphenyl)pyridine-4-carboxamide (PubChem CID 109177657) has the molecular formula C20H16ClN3O3 and a molecular weight of 381.82 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylamino)-N-(4-chloro-2-methylphenyl)pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylamino)-N-(4-chloro-2-methylphenyl)pyridine-4-carboxamide
PubChem CID109177657
Molecular FormulaC20H16ClN3O3
Molecular Weight381.82 g/mol
Exact Mass381.09
IUPAC Name2-(1,3-benzodioxol-5-ylamino)-N-(4-chloro-2-methylphenyl)pyridine-4-carboxamide
SMILESCc1cc(Cl)ccc1NC(=O)c1ccnc(Nc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C20H16ClN3O3/c1-12-8-14(21)2-4-16(12)24-20(25)13-6-7-22-19(9-13)23-15-3-5-17-18(10-15)27-11-26-17/h2-10H,11H2,1H3,(H,22,23)(H,24,25)
InChIKeyFFIBMNIVWCGNPE-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

2-(1,3-benzodioxol-5-ylamino)-N-(3-chlorophenyl)pyridine-4-carboxamide
CID 109177450
2-(4-acetamidoanilino)-N-(4-chloro-2-methylphenyl)pyridine-4-carboxamide
CID 109177651
2-(1,3-benzodioxol-5-ylamino)-N-(3,5-dimethylphenyl)pyridine-4-carboxamide
CID 109176718
N-(4-chloro-2-methylphenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carboxamide
CID 109163651
N-(1,3-benzodioxol-5-yl)-2-(4-propan-2-ylanilino)pyridine-4-carboxamide
CID 109177107
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(2,5-dimethylphenyl)pyridine-4-carboxamide
CID 109176631
N-(4-chloro-2-methylphenyl)-2-(4-cyanoanilino)pyridine-4-carboxamide
CID 109177662
N-[6-(4-chloro-2-methylanilino)-3-pyridinyl]-1,3-benzodioxole-5-carboxamide
CID 113018852
2-(1,3-benzodioxol-5-ylamino)-N-(4-chloro-2-methylphenyl)-6-methylpyrimidine-4-carboxamide
CID 109337292
N-(1,3-benzodioxol-5-yl)-2-(2-fluoroanilino)pyridine-4-carboxamide
CID 109177269
2-(1,3-benzodioxol-5-ylamino)-N-[2-(4-chlorophenyl)ethyl]pyridine-4-carboxamide
CID 109173834
2-(3,4-difluoroanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-4-carboxamide
CID 109178842

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-N-(4-chloro-2-methylphenyl)pyridine-4-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-N-(4-chloro-2-methylphenyl)pyridine-4-carboxamide (CID 109177657) is 2-(1,3-benzodioxol-5-ylamino)-N-(4-chloro-2-methylphenyl)pyridine-4-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylamino)-N-(4-chloro-2-methylphenyl)pyridine-4-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylamino)-N-(4-chloro-2-methylphenyl)pyridine-4-carboxamide is Cc1cc(Cl)ccc1NC(=O)c1ccnc(Nc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylamino)-N-(4-chloro-2-methylphenyl)pyridine-4-carboxamide?
The InChIKey is FFIBMNIVWCGNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O3/c1-12-8-14(21)2-4-16(12)24-20(25)13-6-7-22-19(9-13)23-15-3-5-17-18(10-15)27-11-26-17/h2-10H,11H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 2-(1,3-benzodioxol-5-ylamino)-N-(4-chloro-2-methylphenyl)pyridine-4-carboxamide?
2-(1,3-benzodioxol-5-ylamino)-N-(4-chloro-2-methylphenyl)pyridine-4-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 2-(1,3-benzodioxol-5-ylamino)-N-(4-chloro-2-methylphenyl)pyridine-4-carboxamide is sourced from PubChem (CID 109177657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).