N-(2-acetamidoethyl)-6-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylamino)pyridine-3-carboxamide

C20H24N4O5 — CID 126472031

IUPACN-(2-acetamidoethyl)-6-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylamino)pyridine-3-carboxamide
SMILESCOCCNc1nc(-c2ccc3c(c2)OCO3)ccc1C(=O)NCCNC(C)=O
InChIInChI=1S/C20H24N4O5/c1-13(25)21-7-8-23-20(26)15-4-5-16(24-19(15)22-9-10-27-2)14-3-6-17-18(11-14)29-12-28-17/h3-6,11H,7-10,12H2,1-2H3,(H,21,25)(H,22,24)(H,23,26)
InChIKeyIRMRPPLTTBCKGU-UHFFFAOYSA-N
MW400.44 g/mol
LogP1.40
Rot. Bonds9

About N-(2-acetamidoethyl)-6-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylamino)pyridine-3-carboxamide

N-(2-acetamidoethyl)-6-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylamino)pyridine-3-carboxamide (PubChem CID 126472031) has the molecular formula C20H24N4O5 and a molecular weight of 400.44 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-6-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylamino)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-6-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylamino)pyridine-3-carboxamide
PubChem CID126472031
Molecular FormulaC20H24N4O5
Molecular Weight400.44 g/mol
Exact Mass400.17
IUPAC NameN-(2-acetamidoethyl)-6-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylamino)pyridine-3-carboxamide
SMILESCOCCNc1nc(-c2ccc3c(c2)OCO3)ccc1C(=O)NCCNC(C)=O
InChIInChI=1S/C20H24N4O5/c1-13(25)21-7-8-23-20(26)15-4-5-16(24-19(15)22-9-10-27-2)14-3-6-17-18(11-14)29-12-28-17/h3-6,11H,7-10,12H2,1-2H3,(H,21,25)(H,22,24)(H,23,26)
InChIKeyIRMRPPLTTBCKGU-UHFFFAOYSA-N
XLogP1.40
TPSA110.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(1,3-benzodioxol-5-yl)-N-(2-methoxyethyl)-3-methyl-1,2-oxazole-4-carboxamide
CID 46093942
6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methoxyethyl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 17466236
6-(3-chlorophenyl)-2-(2-methoxyethylamino)-N-methylpyridine-3-carboxamide
CID 126473970
2-(cyclopropylmethylamino)-N-(2-methoxyethyl)-6-phenylpyridine-3-carboxamide
CID 126474109
2-(2-methoxyethylamino)-N-methyl-6-(3,4,5-trimethoxyphenyl)pyridine-3-carboxamide
CID 126471461
[6-(3,4-dimethylphenyl)-2-(2-methoxyethylamino)-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 126474320
N-[2-[[2-(2-methoxyethoxy)acetyl]amino]ethyl]-1,3-benzodioxole-5-carboxamide
CID 108542972
3-(1,3-benzodioxol-5-yl)-N-(1-methoxypropan-2-yl)benzamide
CID 118785915
3-(1,3-benzodioxol-5-yl)-N-[2-[(2-methylbenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083335
N-[2-(3-methoxypropanoylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 108542767
3-(1,3-benzodioxol-5-yl)-N-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083347
4-(1,3-benzodioxol-5-yl)-N-(2-methoxyethyl)-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine
CID 131907140

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-6-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylamino)pyridine-3-carboxamide?
The IUPAC name of N-(2-acetamidoethyl)-6-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylamino)pyridine-3-carboxamide (CID 126472031) is N-(2-acetamidoethyl)-6-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylamino)pyridine-3-carboxamide.
What is the SMILES notation for N-(2-acetamidoethyl)-6-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylamino)pyridine-3-carboxamide?
The canonical SMILES for N-(2-acetamidoethyl)-6-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylamino)pyridine-3-carboxamide is COCCNc1nc(-c2ccc3c(c2)OCO3)ccc1C(=O)NCCNC(C)=O.
What is the InChIKey of N-(2-acetamidoethyl)-6-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylamino)pyridine-3-carboxamide?
The InChIKey is IRMRPPLTTBCKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O5/c1-13(25)21-7-8-23-20(26)15-4-5-16(24-19(15)22-9-10-27-2)14-3-6-17-18(11-14)29-12-28-17/h3-6,11H,7-10,12H2,1-2H3,(H,21,25)(H,22,24)(H,23,26).
What are the key properties of N-(2-acetamidoethyl)-6-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylamino)pyridine-3-carboxamide?
N-(2-acetamidoethyl)-6-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylamino)pyridine-3-carboxamide has a molecular weight of 400.44 g/mol, XLogP of 1.40, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-6-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylamino)pyridine-3-carboxamide is sourced from PubChem (CID 126472031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).