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

C28H35N3O4 — CID 97161699

IUPACN-[(2R)-2-(4-tert-butylphenyl)-2-(diethylamino)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxamide
SMILESCCN(CC)[C@@H](CNC(=O)c1cc(-c2ccc3c(c2)OCCO3)on1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C28H35N3O4/c1-6-31(7-2)23(19-8-11-21(12-9-19)28(3,4)5)18-29-27(32)22-17-25(35-30-22)20-10-13-24-26(16-20)34-15-14-33-24/h8-13,16-17,23H,6-7,14-15,18H2,1-5H3,(H,29,32)/t23-/m0/s1
InChIKeyYKNJBBHAFUOKTL-QHCPKHFHSA-N
MW477.61 g/mol
LogP5.22
Rot. Bonds8

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

N-[(2R)-2-(4-tert-butylphenyl)-2-(diethylamino)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxamide (PubChem CID 97161699) has the molecular formula C28H35N3O4 and a molecular weight of 477.61 g/mol. Its IUPAC name is N-[(2R)-2-(4-tert-butylphenyl)-2-(diethylamino)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2R)-2-(4-tert-butylphenyl)-2-(diethylamino)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxamide
PubChem CID97161699
Molecular FormulaC28H35N3O4
Molecular Weight477.61 g/mol
Exact Mass477.26
IUPAC NameN-[(2R)-2-(4-tert-butylphenyl)-2-(diethylamino)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxamide
SMILESCCN(CC)[C@@H](CNC(=O)c1cc(-c2ccc3c(c2)OCCO3)on1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C28H35N3O4/c1-6-31(7-2)23(19-8-11-21(12-9-19)28(3,4)5)18-29-27(32)22-17-25(35-30-22)20-10-13-24-26(16-20)34-15-14-33-24/h8-13,16-17,23H,6-7,14-15,18H2,1-5H3,(H,29,32)/t23-/m0/s1
InChIKeyYKNJBBHAFUOKTL-QHCPKHFHSA-N
XLogP5.22
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.61
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
N-[(2R)-2-(4-tert-butylphenyl)-2-(dimethylamino)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 26833910
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
N-[(2R)-2-(4-tert-butylphenyl)-2-morpholin-4-ylethyl]-5-(3,4-dimethylphenyl)-1,2-oxazole-3-carboxamide
CID 39867348
5-(4-chlorophenyl)-N-[(2R)-2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-1,2-oxazole-3-carboxamide
CID 39866064
5-(4-tert-butylphenyl)-N-(3-methylbutyl)-1,2-oxazole-3-carboxamide
CID 46087322
5-(1,3-benzodioxol-5-yl)-N-butyl-1,2-oxazole-3-carboxamide
CID 15994188

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(4-tert-butylphenyl)-2-(diethylamino)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxamide?
The IUPAC name of 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) is N-[(2R)-2-(4-tert-butylphenyl)-2-(diethylamino)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(2R)-2-(4-tert-butylphenyl)-2-(diethylamino)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(2R)-2-(4-tert-butylphenyl)-2-(diethylamino)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxamide is CCN(CC)[C@@H](CNC(=O)c1cc(-c2ccc3c(c2)OCCO3)on1)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[(2R)-2-(4-tert-butylphenyl)-2-(diethylamino)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxamide?
The InChIKey is YKNJBBHAFUOKTL-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H35N3O4/c1-6-31(7-2)23(19-8-11-21(12-9-19)28(3,4)5)18-29-27(32)22-17-25(35-30-22)20-10-13-24-26(16-20)34-15-14-33-24/h8-13,16-17,23H,6-7,14-15,18H2,1-5H3,(H,29,32)/t23-/m0/s1.
What are the key properties of N-[(2R)-2-(4-tert-butylphenyl)-2-(diethylamino)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxamide?
N-[(2R)-2-(4-tert-butylphenyl)-2-(diethylamino)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxamide has a molecular weight of 477.61 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(4-tert-butylphenyl)-2-(diethylamino)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 97161699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).