N-[2-(diethylamino)-2-(4-propan-2-ylphenyl)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxamide

C27H33N3O4 — CID 45132924

IUPACN-[2-(diethylamino)-2-(4-propan-2-ylphenyl)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxamide
SMILESCCN(CC)C(CNC(=O)c1cc(-c2ccc3c(c2)OCCO3)on1)c1ccc(C(C)C)cc1
InChIInChI=1S/C27H33N3O4/c1-5-30(6-2)23(20-9-7-19(8-10-20)18(3)4)17-28-27(31)22-16-25(34-29-22)21-11-12-24-26(15-21)33-14-13-32-24/h7-12,15-16,18,23H,5-6,13-14,17H2,1-4H3,(H,28,31)
InChIKeyOHBBRVSRHSZUOY-UHFFFAOYSA-N
MW463.58 g/mol
LogP5.05
Rot. Bonds9

About N-[2-(diethylamino)-2-(4-propan-2-ylphenyl)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxamide

N-[2-(diethylamino)-2-(4-propan-2-ylphenyl)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxamide (PubChem CID 45132924) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is N-[2-(diethylamino)-2-(4-propan-2-ylphenyl)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(diethylamino)-2-(4-propan-2-ylphenyl)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxamide
PubChem CID45132924
Molecular FormulaC27H33N3O4
Molecular Weight463.58 g/mol
Exact Mass463.25
IUPAC NameN-[2-(diethylamino)-2-(4-propan-2-ylphenyl)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxamide
SMILESCCN(CC)C(CNC(=O)c1cc(-c2ccc3c(c2)OCCO3)on1)c1ccc(C(C)C)cc1
InChIInChI=1S/C27H33N3O4/c1-5-30(6-2)23(20-9-7-19(8-10-20)18(3)4)17-28-27(31)22-16-25(34-29-22)21-11-12-24-26(15-21)33-14-13-32-24/h7-12,15-16,18,23H,5-6,13-14,17H2,1-4H3,(H,28,31)
InChIKeyOHBBRVSRHSZUOY-UHFFFAOYSA-N
XLogP5.05
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.58
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2R)-2-(4-tert-butylphenyl)-2-(diethylamino)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxamide
CID 97161699
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-1,2-oxazole-3-carboxamide
CID 95384540
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1,2-oxazole-3-carboxamide
CID 35767800
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1,2-oxazole-3-carboxamide
CID 43843832
N-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxamide
CID 45132925
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-(4-ethylphenyl)-2-piperidin-1-ylethyl]-1,2-oxazole-3-carboxamide
CID 39866937
N-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxamide
CID 50754403
5-(4-chlorophenyl)-N-[(2R)-2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-1,2-oxazole-3-carboxamide
CID 39866064
5-(1,3-benzodioxol-5-yl)-N-[(2R)-butan-2-yl]-1,2-oxazole-3-carboxamide
CID 41098515
5-(1,3-benzodioxol-5-yl)-N-butyl-1,2-oxazole-3-carboxamide
CID 15994188
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-1,2-oxazole-3-carboxamide
CID 22509505
N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 45132897

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)-2-(4-propan-2-ylphenyl)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[2-(diethylamino)-2-(4-propan-2-ylphenyl)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxamide (CID 45132924) is N-[2-(diethylamino)-2-(4-propan-2-ylphenyl)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[2-(diethylamino)-2-(4-propan-2-ylphenyl)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[2-(diethylamino)-2-(4-propan-2-ylphenyl)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxamide is CCN(CC)C(CNC(=O)c1cc(-c2ccc3c(c2)OCCO3)on1)c1ccc(C(C)C)cc1.
What is the InChIKey of N-[2-(diethylamino)-2-(4-propan-2-ylphenyl)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxamide?
The InChIKey is OHBBRVSRHSZUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4/c1-5-30(6-2)23(20-9-7-19(8-10-20)18(3)4)17-28-27(31)22-16-25(34-29-22)21-11-12-24-26(15-21)33-14-13-32-24/h7-12,15-16,18,23H,5-6,13-14,17H2,1-4H3,(H,28,31).
What are the key properties of N-[2-(diethylamino)-2-(4-propan-2-ylphenyl)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxamide?
N-[2-(diethylamino)-2-(4-propan-2-ylphenyl)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxamide has a molecular weight of 463.58 g/mol, XLogP of 5.05, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)-2-(4-propan-2-ylphenyl)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 45132924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).