N-benzyl-N-[2-[(2S,4S)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethyl]acetamide

C26H35NO3 — CID 1147415

IUPACN-benzyl-N-[2-[(2S,4S)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethyl]acetamide
SMILESCC[C@@]1(C)C[C@@](CCN(Cc2ccccc2)C(C)=O)(c2ccc(OC)cc2)CCO1
InChIInChI=1S/C26H35NO3/c1-5-25(3)20-26(16-18-30-25,23-11-13-24(29-4)14-12-23)15-17-27(21(2)28)19-22-9-7-6-8-10-22/h6-14H,5,15-20H2,1-4H3/t25-,26-/m0/s1
InChIKeyXCOBOYRGTGMSAO-UIOOFZCWSA-N
MW409.57 g/mol
LogP5.35
Rot. Bonds8

About N-benzyl-N-[2-[(2S,4S)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethyl]acetamide

N-benzyl-N-[2-[(2S,4S)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethyl]acetamide (PubChem CID 1147415) has the molecular formula C26H35NO3 and a molecular weight of 409.57 g/mol. Its IUPAC name is N-benzyl-N-[2-[(2S,4S)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-benzyl-N-[2-[(2S,4S)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethyl]acetamide
PubChem CID1147415
Molecular FormulaC26H35NO3
Molecular Weight409.57 g/mol
Exact Mass409.26
IUPAC NameN-benzyl-N-[2-[(2S,4S)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethyl]acetamide
SMILESCC[C@@]1(C)C[C@@](CCN(Cc2ccccc2)C(C)=O)(c2ccc(OC)cc2)CCO1
InChIInChI=1S/C26H35NO3/c1-5-25(3)20-26(16-18-30-25,23-11-13-24(29-4)14-12-23)15-17-27(21(2)28)19-22-9-7-6-8-10-22/h6-14H,5,15-20H2,1-4H3/t25-,26-/m0/s1
InChIKeyXCOBOYRGTGMSAO-UIOOFZCWSA-N
XLogP5.35
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.57
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-N-[2-[4-[4-(dimethylamino)phenyl]-2,2-dimethyloxan-4-yl]ethyl]acetamide
CID 23796110
N-(furan-2-ylmethyl)-N-[2-[(4S)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]acetamide
CID 39377991
2,4-diethyl-4-(4-methoxyphenyl)-2-methyloxane;propane
CID 176659697
2-[(2R,4S)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethylazanium
CID 6934390
2-[(2R,4R)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethylazanium
CID 6934388
2-[(2S,4S)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]acetate
CID 6948997
2-[[2-[(2R,4R)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethylamino]methyl]phenol
CID 7078865
N-benzyl-N-[2-[(4S)-2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]ethyl]propanamide
CID 35045613
2-[(2R,4R)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]-N-[(4-methoxyphenyl)methyl]ethanamine
CID 7077557
N-benzyl-N-[(3S)-3-[(2R,4R)-2-ethyl-2-methyloxan-4-yl]-3-(4-methoxyphenyl)propyl]acetamide
CID 98367717
2-[(2S,4R)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethyl-[(4-fluorophenyl)methyl]azanium
CID 7375796
benzyl-[2-[(2R,4S)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl]azanium
CID 7098380

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-[(2S,4S)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethyl]acetamide?
The IUPAC name of N-benzyl-N-[2-[(2S,4S)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethyl]acetamide (CID 1147415) is N-benzyl-N-[2-[(2S,4S)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethyl]acetamide.
What is the SMILES notation for N-benzyl-N-[2-[(2S,4S)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethyl]acetamide?
The canonical SMILES for N-benzyl-N-[2-[(2S,4S)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethyl]acetamide is CC[C@@]1(C)C[C@@](CCN(Cc2ccccc2)C(C)=O)(c2ccc(OC)cc2)CCO1.
What is the InChIKey of N-benzyl-N-[2-[(2S,4S)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethyl]acetamide?
The InChIKey is XCOBOYRGTGMSAO-UIOOFZCWSA-N. The full InChI is InChI=1S/C26H35NO3/c1-5-25(3)20-26(16-18-30-25,23-11-13-24(29-4)14-12-23)15-17-27(21(2)28)19-22-9-7-6-8-10-22/h6-14H,5,15-20H2,1-4H3/t25-,26-/m0/s1.
What are the key properties of N-benzyl-N-[2-[(2S,4S)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethyl]acetamide?
N-benzyl-N-[2-[(2S,4S)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethyl]acetamide has a molecular weight of 409.57 g/mol, XLogP of 5.35, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[2-[(2S,4S)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethyl]acetamide is sourced from PubChem (CID 1147415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).