2-[[1,3-benzodioxole-5-carbonyl(oxolan-2-ylmethyl)amino]methyl]-N-phenylmorpholine-4-carboxamide

C25H29N3O6 — CID 46060521

IUPAC2-[[1,3-benzodioxole-5-carbonyl(oxolan-2-ylmethyl)amino]methyl]-N-phenylmorpholine-4-carboxamide
SMILESO=C(Nc1ccccc1)N1CCOC(CN(CC2CCCO2)C(=O)c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C25H29N3O6/c29-24(18-8-9-22-23(13-18)34-17-33-22)28(14-20-7-4-11-31-20)16-21-15-27(10-12-32-21)25(30)26-19-5-2-1-3-6-19/h1-3,5-6,8-9,13,20-21H,4,7,10-12,14-17H2,(H,26,30)
InChIKeyMUJYJIVLGZLAIB-UHFFFAOYSA-N
MW467.52 g/mol
LogP2.97
Rot. Bonds6

About 2-[[1,3-benzodioxole-5-carbonyl(oxolan-2-ylmethyl)amino]methyl]-N-phenylmorpholine-4-carboxamide

2-[[1,3-benzodioxole-5-carbonyl(oxolan-2-ylmethyl)amino]methyl]-N-phenylmorpholine-4-carboxamide (PubChem CID 46060521) has the molecular formula C25H29N3O6 and a molecular weight of 467.52 g/mol. Its IUPAC name is 2-[[1,3-benzodioxole-5-carbonyl(oxolan-2-ylmethyl)amino]methyl]-N-phenylmorpholine-4-carboxamide.

Molecular Properties

Compound Name2-[[1,3-benzodioxole-5-carbonyl(oxolan-2-ylmethyl)amino]methyl]-N-phenylmorpholine-4-carboxamide
PubChem CID46060521
Molecular FormulaC25H29N3O6
Molecular Weight467.52 g/mol
Exact Mass467.21
IUPAC Name2-[[1,3-benzodioxole-5-carbonyl(oxolan-2-ylmethyl)amino]methyl]-N-phenylmorpholine-4-carboxamide
SMILESO=C(Nc1ccccc1)N1CCOC(CN(CC2CCCO2)C(=O)c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C25H29N3O6/c29-24(18-8-9-22-23(13-18)34-17-33-22)28(14-20-7-4-11-31-20)16-21-15-27(10-12-32-21)25(30)26-19-5-2-1-3-6-19/h1-3,5-6,8-9,13,20-21H,4,7,10-12,14-17H2,(H,26,30)
InChIKeyMUJYJIVLGZLAIB-UHFFFAOYSA-N
XLogP2.97
TPSA89.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[cyclopropylmethyl-(3-fluorobenzoyl)amino]methyl]-N-phenylmorpholine-4-carboxamide
CID 92990157
N-methyl-N-(oxolan-2-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 110745419
N-[[4-(1,3-benzodioxole-5-carbonyl)morpholin-2-yl]methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
CID 46059631
N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 95287975
N-[[4-(cyclopropanecarbonyl)morpholin-2-yl]methyl]-4-methyl-N-(oxolan-2-ylmethyl)benzamide
CID 42861675
N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 42771544
N-[[4-(2-fluorobenzoyl)morpholin-2-yl]methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
CID 42861566
N-(cyclopropylmethyl)-N-[[(2S)-4-[(2R)-2-hydroxy-3-phenoxypropyl]morpholin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 92989665
N-(3-chlorophenyl)-2-[[cyclopropylmethyl-(3,4-dimethoxybenzoyl)amino]methyl]morpholine-4-carboxamide
CID 46060546
(2S)-2-[[cyclopentyl(furan-2-carbonyl)amino]methyl]-N-phenylmorpholine-4-carboxamide
CID 92990179
N-[[4-(4-methylbenzoyl)morpholin-2-yl]methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
CID 46059626
1,3-benzodioxol-5-yl-(2-benzylmorpholin-4-yl)methanone
CID 110643907

Frequently Asked Questions

What is the IUPAC name of 2-[[1,3-benzodioxole-5-carbonyl(oxolan-2-ylmethyl)amino]methyl]-N-phenylmorpholine-4-carboxamide?
The IUPAC name of 2-[[1,3-benzodioxole-5-carbonyl(oxolan-2-ylmethyl)amino]methyl]-N-phenylmorpholine-4-carboxamide (CID 46060521) is 2-[[1,3-benzodioxole-5-carbonyl(oxolan-2-ylmethyl)amino]methyl]-N-phenylmorpholine-4-carboxamide.
What is the SMILES notation for 2-[[1,3-benzodioxole-5-carbonyl(oxolan-2-ylmethyl)amino]methyl]-N-phenylmorpholine-4-carboxamide?
The canonical SMILES for 2-[[1,3-benzodioxole-5-carbonyl(oxolan-2-ylmethyl)amino]methyl]-N-phenylmorpholine-4-carboxamide is O=C(Nc1ccccc1)N1CCOC(CN(CC2CCCO2)C(=O)c2ccc3c(c2)OCO3)C1.
What is the InChIKey of 2-[[1,3-benzodioxole-5-carbonyl(oxolan-2-ylmethyl)amino]methyl]-N-phenylmorpholine-4-carboxamide?
The InChIKey is MUJYJIVLGZLAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O6/c29-24(18-8-9-22-23(13-18)34-17-33-22)28(14-20-7-4-11-31-20)16-21-15-27(10-12-32-21)25(30)26-19-5-2-1-3-6-19/h1-3,5-6,8-9,13,20-21H,4,7,10-12,14-17H2,(H,26,30).
What are the key properties of 2-[[1,3-benzodioxole-5-carbonyl(oxolan-2-ylmethyl)amino]methyl]-N-phenylmorpholine-4-carboxamide?
2-[[1,3-benzodioxole-5-carbonyl(oxolan-2-ylmethyl)amino]methyl]-N-phenylmorpholine-4-carboxamide has a molecular weight of 467.52 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1,3-benzodioxole-5-carbonyl(oxolan-2-ylmethyl)amino]methyl]-N-phenylmorpholine-4-carboxamide is sourced from PubChem (CID 46060521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).