2-[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]-N-[(1-methylpiperidin-4-yl)methyl]acetamide

C29H34N4O4 — CID 139356143

IUPAC2-[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]-N-[(1-methylpiperidin-4-yl)methyl]acetamide
SMILESCOc1nc(-c2cccc3c2OCCO3)ccc1Nc1ccc(CC(=O)NCC2CCN(C)CC2)cc1
InChIInChI=1S/C29H34N4O4/c1-33-14-12-21(13-15-33)19-30-27(34)18-20-6-8-22(9-7-20)31-25-11-10-24(32-29(25)35-2)23-4-3-5-26-28(23)37-17-16-36-26/h3-11,21,31H,12-19H2,1-2H3,(H,30,34)
InChIKeyXQWLBWPVSTWNJJ-UHFFFAOYSA-N
MW502.62 g/mol
LogP4.27
Rot. Bonds8

About 2-[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]-N-[(1-methylpiperidin-4-yl)methyl]acetamide

2-[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]-N-[(1-methylpiperidin-4-yl)methyl]acetamide (PubChem CID 139356143) has the molecular formula C29H34N4O4 and a molecular weight of 502.62 g/mol. Its IUPAC name is 2-[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]-N-[(1-methylpiperidin-4-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]-N-[(1-methylpiperidin-4-yl)methyl]acetamide
PubChem CID139356143
Molecular FormulaC29H34N4O4
Molecular Weight502.62 g/mol
Exact Mass502.26
IUPAC Name2-[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]-N-[(1-methylpiperidin-4-yl)methyl]acetamide
SMILESCOc1nc(-c2cccc3c2OCCO3)ccc1Nc1ccc(CC(=O)NCC2CCN(C)CC2)cc1
InChIInChI=1S/C29H34N4O4/c1-33-14-12-21(13-15-33)19-30-27(34)18-20-6-8-22(9-7-20)31-25-11-10-24(32-29(25)35-2)23-4-3-5-26-28(23)37-17-16-36-26/h3-11,21,31H,12-19H2,1-2H3,(H,30,34)
InChIKeyXQWLBWPVSTWNJJ-UHFFFAOYSA-N
XLogP4.27
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]-N-[(1-methylpiperidin-4-yl)methyl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[[[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]benzoyl]amino]methyl]piperidine-1-carboxylate
CID 139356033
1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]-3-(1-methylpiperidin-4-yl)propan-1-one
CID 159715192
[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]methanol
CID 139348403
4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]benzoic acid;methyl 4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]benzoate
CID 159258531
tert-butyl 3-[[[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]methylamino]methyl]morpholine-4-carboxylate
CID 139348431
6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-N-[4-[[[(3S)-morpholin-3-yl]methylamino]methyl]phenyl]pyridin-3-amine
CID 151812531
5-[5-[4-(dimethylcarbamoyl)anilino]-6-methoxy-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 139348450
6-[3-(aminomethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2-methoxy-N-pyridin-3-ylpyridin-3-amine
CID 139348458
1-cyclopentyl-3-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)-6-methoxy-4-pyridinyl]urea
CID 139356080
N-[(1-methylpiperidin-4-yl)methyl]-2-(1-phenylpyrazol-4-yl)acetamide
CID 167828406
N-[[5-[5-[[(1S,3R)-3-aminocyclopentyl]carbamoylamino]-6-methoxy-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxane-4-carboxamide
CID 139356199
N-[(1-benzylpiperidin-4-yl)methyl]-2-(4-methoxyphenyl)acetamide
CID 16895674

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]-N-[(1-methylpiperidin-4-yl)methyl]acetamide?
The IUPAC name of 2-[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]-N-[(1-methylpiperidin-4-yl)methyl]acetamide (CID 139356143) is 2-[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]-N-[(1-methylpiperidin-4-yl)methyl]acetamide.
What is the SMILES notation for 2-[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]-N-[(1-methylpiperidin-4-yl)methyl]acetamide?
The canonical SMILES for 2-[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]-N-[(1-methylpiperidin-4-yl)methyl]acetamide is COc1nc(-c2cccc3c2OCCO3)ccc1Nc1ccc(CC(=O)NCC2CCN(C)CC2)cc1.
What is the InChIKey of 2-[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]-N-[(1-methylpiperidin-4-yl)methyl]acetamide?
The InChIKey is XQWLBWPVSTWNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O4/c1-33-14-12-21(13-15-33)19-30-27(34)18-20-6-8-22(9-7-20)31-25-11-10-24(32-29(25)35-2)23-4-3-5-26-28(23)37-17-16-36-26/h3-11,21,31H,12-19H2,1-2H3,(H,30,34).
What are the key properties of 2-[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]-N-[(1-methylpiperidin-4-yl)methyl]acetamide?
2-[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]-N-[(1-methylpiperidin-4-yl)methyl]acetamide has a molecular weight of 502.62 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]-N-[(1-methylpiperidin-4-yl)methyl]acetamide is sourced from PubChem (CID 139356143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).