2-[[1,3-benzodioxol-5-ylmethyl(3-methylbutan-2-yl)amino]methyl]-N-benzyl-1,3-oxazole-4-carboxamide

C25H29N3O4 — CID 42831995

IUPAC2-[[1,3-benzodioxol-5-ylmethyl(3-methylbutan-2-yl)amino]methyl]-N-benzyl-1,3-oxazole-4-carboxamide
SMILESCC(C)C(C)N(Cc1ccc2c(c1)OCO2)Cc1nc(C(=O)NCc2ccccc2)co1
InChIInChI=1S/C25H29N3O4/c1-17(2)18(3)28(13-20-9-10-22-23(11-20)32-16-31-22)14-24-27-21(15-30-24)25(29)26-12-19-7-5-4-6-8-19/h4-11,15,17-18H,12-14,16H2,1-3H3,(H,26,29)
InChIKeyCQRRBABNUCPYSU-UHFFFAOYSA-N
MW435.52 g/mol
LogP4.38
Rot. Bonds9

About 2-[[1,3-benzodioxol-5-ylmethyl(3-methylbutan-2-yl)amino]methyl]-N-benzyl-1,3-oxazole-4-carboxamide

2-[[1,3-benzodioxol-5-ylmethyl(3-methylbutan-2-yl)amino]methyl]-N-benzyl-1,3-oxazole-4-carboxamide (PubChem CID 42831995) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is 2-[[1,3-benzodioxol-5-ylmethyl(3-methylbutan-2-yl)amino]methyl]-N-benzyl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[1,3-benzodioxol-5-ylmethyl(3-methylbutan-2-yl)amino]methyl]-N-benzyl-1,3-oxazole-4-carboxamide
PubChem CID42831995
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name2-[[1,3-benzodioxol-5-ylmethyl(3-methylbutan-2-yl)amino]methyl]-N-benzyl-1,3-oxazole-4-carboxamide
SMILESCC(C)C(C)N(Cc1ccc2c(c1)OCO2)Cc1nc(C(=O)NCc2ccccc2)co1
InChIInChI=1S/C25H29N3O4/c1-17(2)18(3)28(13-20-9-10-22-23(11-20)32-16-31-22)14-24-27-21(15-30-24)25(29)26-12-19-7-5-4-6-8-19/h4-11,15,17-18H,12-14,16H2,1-3H3,(H,26,29)
InChIKeyCQRRBABNUCPYSU-UHFFFAOYSA-N
XLogP4.38
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-2-[[[(2R)-3-methylbutan-2-yl]-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 93156329
2-[[1,3-benzodioxol-5-ylmethyl(3-methylbutan-2-yl)amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide
CID 42831991
N-(1,3-benzodioxol-5-ylmethyl)-2-[[(2,5-dimethoxyphenyl)methyl-propan-2-ylamino]methyl]-1,3-oxazole-4-carboxamide
CID 46002487
2-[[bis(1,3-benzodioxol-5-ylmethyl)amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide
CID 93155582
2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-oxazole-4-carboxamide
CID 42832158
N-benzyl-2-[[(3-fluorophenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 93157136
N-benzyl-2-[[(2-methylphenyl)methyl-propan-2-ylamino]methyl]-1,3-oxazole-4-carboxamide
CID 42835074
2-[[1,3-benzodioxol-5-ylmethyl-[(3-methylphenyl)methyl]amino]methyl]-N-[(1R)-1-phenylethyl]-1,3-oxazole-4-carboxamide
CID 93156241
N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-hydroxypropyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 46051217
N-[2-(dimethylamino)ethyl]-2-[[(3-methoxyphenyl)methyl-[(2S)-3-methylbutan-2-yl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 93155495
2-[[1-phenylethyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide
CID 42833708
2-[[(3,4-dichlorophenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
CID 93158069

Frequently Asked Questions

What is the IUPAC name of 2-[[1,3-benzodioxol-5-ylmethyl(3-methylbutan-2-yl)amino]methyl]-N-benzyl-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[1,3-benzodioxol-5-ylmethyl(3-methylbutan-2-yl)amino]methyl]-N-benzyl-1,3-oxazole-4-carboxamide (CID 42831995) is 2-[[1,3-benzodioxol-5-ylmethyl(3-methylbutan-2-yl)amino]methyl]-N-benzyl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[1,3-benzodioxol-5-ylmethyl(3-methylbutan-2-yl)amino]methyl]-N-benzyl-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[1,3-benzodioxol-5-ylmethyl(3-methylbutan-2-yl)amino]methyl]-N-benzyl-1,3-oxazole-4-carboxamide is CC(C)C(C)N(Cc1ccc2c(c1)OCO2)Cc1nc(C(=O)NCc2ccccc2)co1.
What is the InChIKey of 2-[[1,3-benzodioxol-5-ylmethyl(3-methylbutan-2-yl)amino]methyl]-N-benzyl-1,3-oxazole-4-carboxamide?
The InChIKey is CQRRBABNUCPYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-17(2)18(3)28(13-20-9-10-22-23(11-20)32-16-31-22)14-24-27-21(15-30-24)25(29)26-12-19-7-5-4-6-8-19/h4-11,15,17-18H,12-14,16H2,1-3H3,(H,26,29).
What are the key properties of 2-[[1,3-benzodioxol-5-ylmethyl(3-methylbutan-2-yl)amino]methyl]-N-benzyl-1,3-oxazole-4-carboxamide?
2-[[1,3-benzodioxol-5-ylmethyl(3-methylbutan-2-yl)amino]methyl]-N-benzyl-1,3-oxazole-4-carboxamide has a molecular weight of 435.52 g/mol, XLogP of 4.38, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1,3-benzodioxol-5-ylmethyl(3-methylbutan-2-yl)amino]methyl]-N-benzyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 42831995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).