N-(1,3-benzodioxol-4-ylmethyl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C23H20N2O5 — CID 4583123

IUPACN-(1,3-benzodioxol-4-ylmethyl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(C1COc2ccccc2O1)N(Cc1cccnc1)Cc1cccc2c1OCO2
InChIInChI=1S/C23H20N2O5/c26-23(21-14-27-18-7-1-2-8-19(18)30-21)25(12-16-5-4-10-24-11-16)13-17-6-3-9-20-22(17)29-15-28-20/h1-11,21H,12-15H2
InChIKeyRIDISQHPYILTLA-UHFFFAOYSA-N
MW404.42 g/mol
LogP3.18
Rot. Bonds5

About N-(1,3-benzodioxol-4-ylmethyl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-(1,3-benzodioxol-4-ylmethyl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 4583123) has the molecular formula C23H20N2O5 and a molecular weight of 404.42 g/mol. Its IUPAC name is N-(1,3-benzodioxol-4-ylmethyl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-4-ylmethyl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID4583123
Molecular FormulaC23H20N2O5
Molecular Weight404.42 g/mol
Exact Mass404.14
IUPAC NameN-(1,3-benzodioxol-4-ylmethyl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(C1COc2ccccc2O1)N(Cc1cccnc1)Cc1cccc2c1OCO2
InChIInChI=1S/C23H20N2O5/c26-23(21-14-27-18-7-1-2-8-19(18)30-21)25(12-16-5-4-10-24-11-16)13-17-6-3-9-20-22(17)29-15-28-20/h1-11,21H,12-15H2
InChIKeyRIDISQHPYILTLA-UHFFFAOYSA-N
XLogP3.18
TPSA70.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-but-2-ynoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 45224339
N-(pyridin-3-ylmethoxy)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 154863799
N-benzyl-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 18830920
(3R)-N-[(1R)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1174311
(3R)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 40996160
(3S)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 40996159
(3S)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 40775115
N-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(pyridin-3-ylmethyl)cyclopropanecarboxamide
CID 43813641
N-[2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 652853
(3S)-N-[(1R)-2-(cyclohexylamino)-1-(3-methoxyphenyl)-2-oxoethyl]-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1174225
N,N-bis(2-hydroxyethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 44883375
2-[carboxymethyl(2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]acetic acid
CID 63651788

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 4583123) is N-(1,3-benzodioxol-4-ylmethyl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-4-ylmethyl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-4-ylmethyl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(C1COc2ccccc2O1)N(Cc1cccnc1)Cc1cccc2c1OCO2.
What is the InChIKey of N-(1,3-benzodioxol-4-ylmethyl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is RIDISQHPYILTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O5/c26-23(21-14-27-18-7-1-2-8-19(18)30-21)25(12-16-5-4-10-24-11-16)13-17-6-3-9-20-22(17)29-15-28-20/h1-11,21H,12-15H2.
What are the key properties of N-(1,3-benzodioxol-4-ylmethyl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-(1,3-benzodioxol-4-ylmethyl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 404.42 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-4-ylmethyl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 4583123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).