N-[[2-[(2-methylbutanoylamino)methyl]-4-pyridinyl]methyl]-1,3-benzodioxole-5-carboxamide

C20H23N3O4 — CID 157016298

IUPACN-[[2-[(2-methylbutanoylamino)methyl]-4-pyridinyl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESCCC(C)C(=O)NCc1cc(CNC(=O)c2ccc3c(c2)OCO3)ccn1
InChIInChI=1S/C20H23N3O4/c1-3-13(2)19(24)23-11-16-8-14(6-7-21-16)10-22-20(25)15-4-5-17-18(9-15)27-12-26-17/h4-9,13H,3,10-12H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyQWLCVILKKMQQTI-UHFFFAOYSA-N
MW369.42 g/mol
LogP2.40
Rot. Bonds7

About N-[[2-[(2-methylbutanoylamino)methyl]-4-pyridinyl]methyl]-1,3-benzodioxole-5-carboxamide

N-[[2-[(2-methylbutanoylamino)methyl]-4-pyridinyl]methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 157016298) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is N-[[2-[(2-methylbutanoylamino)methyl]-4-pyridinyl]methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[[2-[(2-methylbutanoylamino)methyl]-4-pyridinyl]methyl]-1,3-benzodioxole-5-carboxamide
PubChem CID157016298
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC NameN-[[2-[(2-methylbutanoylamino)methyl]-4-pyridinyl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESCCC(C)C(=O)NCc1cc(CNC(=O)c2ccc3c(c2)OCO3)ccn1
InChIInChI=1S/C20H23N3O4/c1-3-13(2)19(24)23-11-16-8-14(6-7-21-16)10-22-20(25)15-4-5-17-18(9-15)27-12-26-17/h4-9,13H,3,10-12H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyQWLCVILKKMQQTI-UHFFFAOYSA-N
XLogP2.40
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[[2-[(2-methylbutanoylamino)methyl]-4-pyridinyl]methyl]-1,3-benzodioxole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[(dimethylcarbamoylamino)methyl]pyridine-4-carboxamide
CID 112522065
N-[(2-thiophen-3-yl-4-pyridinyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 91625618
1-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(pyridin-2-ylmethyl)benzene-1,4-dicarboxamide
CID 109047453
N-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 71801661
N-[[4-(aminomethyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 60918410
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(pyridin-2-ylmethyl)pyridine-2,4-dicarboxamide
CID 109086966
N-[(2-methoxy-4-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 18167334
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methylbutylamino)pyridine-4-carboxamide
CID 109171367
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(methylamino)propanamide
CID 79202322
N-[[4-(hydroxymethyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 107231683
N-[(6-cyclopropylpyrimidin-4-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 122263824
N-(1,3-benzodioxol-5-ylmethyl)-4-propylbenzamide
CID 2811298

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2-methylbutanoylamino)methyl]-4-pyridinyl]methyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[[2-[(2-methylbutanoylamino)methyl]-4-pyridinyl]methyl]-1,3-benzodioxole-5-carboxamide (CID 157016298) is N-[[2-[(2-methylbutanoylamino)methyl]-4-pyridinyl]methyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[[2-[(2-methylbutanoylamino)methyl]-4-pyridinyl]methyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[[2-[(2-methylbutanoylamino)methyl]-4-pyridinyl]methyl]-1,3-benzodioxole-5-carboxamide is CCC(C)C(=O)NCc1cc(CNC(=O)c2ccc3c(c2)OCO3)ccn1.
What is the InChIKey of N-[[2-[(2-methylbutanoylamino)methyl]-4-pyridinyl]methyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is QWLCVILKKMQQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-3-13(2)19(24)23-11-16-8-14(6-7-21-16)10-22-20(25)15-4-5-17-18(9-15)27-12-26-17/h4-9,13H,3,10-12H2,1-2H3,(H,22,25)(H,23,24).
What are the key properties of N-[[2-[(2-methylbutanoylamino)methyl]-4-pyridinyl]methyl]-1,3-benzodioxole-5-carboxamide?
N-[[2-[(2-methylbutanoylamino)methyl]-4-pyridinyl]methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 369.42 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(2-methylbutanoylamino)methyl]-4-pyridinyl]methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 157016298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).