4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-pentylpyridine-2,4-dicarboxamide

C20H23N3O4 — CID 109086973

IUPAC4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-pentylpyridine-2,4-dicarboxamide
SMILESCCCCCNC(=O)c1cc(C(=O)NCc2ccc3c(c2)OCO3)ccn1
InChIInChI=1S/C20H23N3O4/c1-2-3-4-8-22-20(25)16-11-15(7-9-21-16)19(24)23-12-14-5-6-17-18(10-14)27-13-26-17/h5-7,9-11H,2-4,8,12-13H2,1H3,(H,22,25)(H,23,24)
InChIKeyFXRKYCSEROVIKY-UHFFFAOYSA-N
MW369.42 g/mol
LogP2.66
Rot. Bonds8

About 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-pentylpyridine-2,4-dicarboxamide

4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-pentylpyridine-2,4-dicarboxamide (PubChem CID 109086973) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-pentylpyridine-2,4-dicarboxamide.

Molecular Properties

Compound Name4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-pentylpyridine-2,4-dicarboxamide
PubChem CID109086973
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-pentylpyridine-2,4-dicarboxamide
SMILESCCCCCNC(=O)c1cc(C(=O)NCc2ccc3c(c2)OCO3)ccn1
InChIInChI=1S/C20H23N3O4/c1-2-3-4-8-22-20(25)16-11-15(7-9-21-16)19(24)23-12-14-5-6-17-18(10-14)27-13-26-17/h5-7,9-11H,2-4,8,12-13H2,1H3,(H,22,25)(H,23,24)
InChIKeyFXRKYCSEROVIKY-UHFFFAOYSA-N
XLogP2.66
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-pentylbenzene-1,4-dicarboxamide
CID 109047459
2-N-(1,3-benzodioxol-5-ylmethyl)-4-N,4-N-dipropylpyridine-2,4-dicarboxamide
CID 109086999
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(pyridin-2-ylmethyl)pyridine-2,4-dicarboxamide
CID 109086966
4-N-[(4-methoxyphenyl)methyl]-2-N-pentylpyridine-2,4-dicarboxamide
CID 109086884
6-(1,3-benzodioxol-5-ylmethylamino)-N-pentylpyrimidine-4-carboxamide
CID 109349254
2-N-[(3,4-dimethoxyphenyl)methyl]-4-N-pentylpyridine-2,4-dicarboxamide
CID 109088557
N-(1,3-benzodioxol-5-ylmethyl)-2-(pentylamino)pyrimidine-5-carboxamide
CID 109258193
2-N-butyl-4-N-[(4-fluorophenyl)methyl]pyridine-2,4-dicarboxamide
CID 109079398
4-N-[3-(dimethylamino)propyl]-2-N-pentylpyridine-2,4-dicarboxamide
CID 109083911
N-(1,3-benzodioxol-5-ylmethyl)-4-heptylbenzamide
CID 5104901
4-(1,3-benzodioxol-5-ylmethylamino)-N-(3-methoxypropyl)pyridine-2-carboxamide
CID 109206048
4-N-[(2-methylphenyl)methyl]-2-N-pentylpyridine-2,4-dicarboxamide
CID 109085533

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-pentylpyridine-2,4-dicarboxamide?
The IUPAC name of 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-pentylpyridine-2,4-dicarboxamide (CID 109086973) is 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-pentylpyridine-2,4-dicarboxamide.
What is the SMILES notation for 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-pentylpyridine-2,4-dicarboxamide?
The canonical SMILES for 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-pentylpyridine-2,4-dicarboxamide is CCCCCNC(=O)c1cc(C(=O)NCc2ccc3c(c2)OCO3)ccn1.
What is the InChIKey of 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-pentylpyridine-2,4-dicarboxamide?
The InChIKey is FXRKYCSEROVIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-2-3-4-8-22-20(25)16-11-15(7-9-21-16)19(24)23-12-14-5-6-17-18(10-14)27-13-26-17/h5-7,9-11H,2-4,8,12-13H2,1H3,(H,22,25)(H,23,24).
What are the key properties of 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-pentylpyridine-2,4-dicarboxamide?
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-pentylpyridine-2,4-dicarboxamide has a molecular weight of 369.42 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-pentylpyridine-2,4-dicarboxamide is sourced from PubChem (CID 109086973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).