2-(1,3-benzodioxol-5-ylamino)-N-[2-(4-chlorophenyl)ethyl]pyridine-4-carboxamide

C21H18ClN3O3 — CID 109173834

IUPAC2-(1,3-benzodioxol-5-ylamino)-N-[2-(4-chlorophenyl)ethyl]pyridine-4-carboxamide
SMILESO=C(NCCc1ccc(Cl)cc1)c1ccnc(Nc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C21H18ClN3O3/c22-16-3-1-14(2-4-16)7-9-24-21(26)15-8-10-23-20(11-15)25-17-5-6-18-19(12-17)28-13-27-18/h1-6,8,10-12H,7,9,13H2,(H,23,25)(H,24,26)
InChIKeySNPRGOTZBXCMSN-UHFFFAOYSA-N
MW395.85 g/mol
LogP4.18
Rot. Bonds6

About 2-(1,3-benzodioxol-5-ylamino)-N-[2-(4-chlorophenyl)ethyl]pyridine-4-carboxamide

2-(1,3-benzodioxol-5-ylamino)-N-[2-(4-chlorophenyl)ethyl]pyridine-4-carboxamide (PubChem CID 109173834) has the molecular formula C21H18ClN3O3 and a molecular weight of 395.85 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylamino)-N-[2-(4-chlorophenyl)ethyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylamino)-N-[2-(4-chlorophenyl)ethyl]pyridine-4-carboxamide
PubChem CID109173834
Molecular FormulaC21H18ClN3O3
Molecular Weight395.85 g/mol
Exact Mass395.10
IUPAC Name2-(1,3-benzodioxol-5-ylamino)-N-[2-(4-chlorophenyl)ethyl]pyridine-4-carboxamide
SMILESO=C(NCCc1ccc(Cl)cc1)c1ccnc(Nc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C21H18ClN3O3/c22-16-3-1-14(2-4-16)7-9-24-21(26)15-8-10-23-20(11-15)25-17-5-6-18-19(12-17)28-13-27-18/h1-6,8,10-12H,7,9,13H2,(H,23,25)(H,24,26)
InChIKeySNPRGOTZBXCMSN-UHFFFAOYSA-N
XLogP4.18
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.85
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzodioxol-5-ylamino)-N-(2-morpholin-4-ylethyl)pyridine-4-carboxamide
CID 109168006
2-(1,3-benzodioxol-5-ylamino)-N-(3-chlorophenyl)pyridine-4-carboxamide
CID 109177450
2-(1,3-benzodioxol-5-ylamino)-N-(4-chloro-2-methylphenyl)pyridine-4-carboxamide
CID 109177657
2-(1,3-benzodioxol-5-ylamino)-N-cycloheptylpyridine-4-carboxamide
CID 109175070
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(dimethylamino)anilino]pyridine-4-carboxamide
CID 109171410
N-(1,3-benzodioxol-5-yl)-4-[2-(4-chlorophenyl)ethylamino]pyridine-2-carboxamide
CID 109215494
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(3-methoxypropyl)pyridine-4-carboxamide
CID 109167122
2-(1,3-benzodioxol-5-ylamino)-N-[2-(4-chlorophenyl)ethyl]acetamide
CID 109003009
2-(1,3-benzodioxol-5-ylamino)-N-(3,5-dimethylphenyl)pyridine-4-carboxamide
CID 109176718
N-(1,3-benzodioxol-5-yl)-2-[2-(4-chlorophenyl)ethylamino]pyrimidine-5-carboxamide
CID 109261477
N-[2-(4-chlorophenyl)ethyl]-2-(2-cyanoanilino)pyridine-4-carboxamide
CID 109173836
N-(1,3-benzodioxol-5-yl)-2-(4-propan-2-ylanilino)pyridine-4-carboxamide
CID 109177107

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-N-[2-(4-chlorophenyl)ethyl]pyridine-4-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-N-[2-(4-chlorophenyl)ethyl]pyridine-4-carboxamide (CID 109173834) is 2-(1,3-benzodioxol-5-ylamino)-N-[2-(4-chlorophenyl)ethyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylamino)-N-[2-(4-chlorophenyl)ethyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylamino)-N-[2-(4-chlorophenyl)ethyl]pyridine-4-carboxamide is O=C(NCCc1ccc(Cl)cc1)c1ccnc(Nc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylamino)-N-[2-(4-chlorophenyl)ethyl]pyridine-4-carboxamide?
The InChIKey is SNPRGOTZBXCMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O3/c22-16-3-1-14(2-4-16)7-9-24-21(26)15-8-10-23-20(11-15)25-17-5-6-18-19(12-17)28-13-27-18/h1-6,8,10-12H,7,9,13H2,(H,23,25)(H,24,26).
What are the key properties of 2-(1,3-benzodioxol-5-ylamino)-N-[2-(4-chlorophenyl)ethyl]pyridine-4-carboxamide?
2-(1,3-benzodioxol-5-ylamino)-N-[2-(4-chlorophenyl)ethyl]pyridine-4-carboxamide has a molecular weight of 395.85 g/mol, XLogP of 4.18, 6 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-[2-(4-chlorophenyl)ethyl]pyridine-4-carboxamide is sourced from PubChem (CID 109173834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).