3-benzyl-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-1,2-oxazole-5-carboxamide

C26H30N2O3 — CID 45197694

IUPAC3-benzyl-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-1,2-oxazole-5-carboxamide
SMILESCC1(C)CC(CCNC(=O)c2cc(Cc3ccccc3)no2)(c2ccccc2)CCO1
InChIInChI=1S/C26H30N2O3/c1-25(2)19-26(14-16-30-25,21-11-7-4-8-12-21)13-15-27-24(29)23-18-22(28-31-23)17-20-9-5-3-6-10-20/h3-12,18H,13-17,19H2,1-2H3,(H,27,29)
InChIKeyVQEXXNDTXYKFMV-UHFFFAOYSA-N
MW418.54 g/mol
LogP4.91
Rot. Bonds7

About 3-benzyl-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-1,2-oxazole-5-carboxamide

3-benzyl-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-1,2-oxazole-5-carboxamide (PubChem CID 45197694) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is 3-benzyl-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-benzyl-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-1,2-oxazole-5-carboxamide
PubChem CID45197694
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Name3-benzyl-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-1,2-oxazole-5-carboxamide
SMILESCC1(C)CC(CCNC(=O)c2cc(Cc3ccccc3)no2)(c2ccccc2)CCO1
InChIInChI=1S/C26H30N2O3/c1-25(2)19-26(14-16-30-25,21-11-7-4-8-12-21)13-15-27-24(29)23-18-22(28-31-23)17-20-9-5-3-6-10-20/h3-12,18H,13-17,19H2,1-2H3,(H,27,29)
InChIKeyVQEXXNDTXYKFMV-UHFFFAOYSA-N
XLogP4.91
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]-6-methyl-4-oxopyran-2-carboxamide
CID 99939846
1-amino-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]cyclopropane-1-carboxamide
CID 56861115
N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]pyrazine-2-carboxamide
CID 90653265
N-[2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]-2-(methylamino)-1,3-thiazole-4-carboxamide
CID 99928565
N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
CID 56708996
N-[2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]-2-methyl-6-oxo-1H-pyridine-4-carboxamide
CID 99950061
N-[2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]-2-propan-2-ylsulfanylacetamide
CID 126438751
3-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethylamino]benzoic acid
CID 53388189
N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-2-(1-methylpyrrol-2-yl)-2-oxoacetamide
CID 77083886
N-[2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]-3-pyridin-4-ylazetidine-1-carboxamide
CID 126424742
N-[2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]benzenesulfonamide
CID 1076269
(1S)-N-[2-[(4S)-2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]ethyl]-1-phenylethanamine
CID 1341544

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-benzyl-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-1,2-oxazole-5-carboxamide (CID 45197694) is 3-benzyl-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-benzyl-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-benzyl-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-1,2-oxazole-5-carboxamide is CC1(C)CC(CCNC(=O)c2cc(Cc3ccccc3)no2)(c2ccccc2)CCO1.
What is the InChIKey of 3-benzyl-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-1,2-oxazole-5-carboxamide?
The InChIKey is VQEXXNDTXYKFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3/c1-25(2)19-26(14-16-30-25,21-11-7-4-8-12-21)13-15-27-24(29)23-18-22(28-31-23)17-20-9-5-3-6-10-20/h3-12,18H,13-17,19H2,1-2H3,(H,27,29).
What are the key properties of 3-benzyl-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-1,2-oxazole-5-carboxamide?
3-benzyl-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-1,2-oxazole-5-carboxamide has a molecular weight of 418.54 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 45197694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).