N-benzyl-N-[(3S)-3-[(2R,4R)-2-ethyl-2-methyloxan-4-yl]-3-(4-methoxyphenyl)propyl]acetamide

C27H37NO3 — CID 98367717

IUPACN-benzyl-N-[(3S)-3-[(2R,4R)-2-ethyl-2-methyloxan-4-yl]-3-(4-methoxyphenyl)propyl]acetamide
SMILESCC[C@]1(C)C[C@H]([C@H](CCN(Cc2ccccc2)C(C)=O)c2ccc(OC)cc2)CCO1
InChIInChI=1S/C27H37NO3/c1-5-27(3)19-24(16-18-31-27)26(23-11-13-25(30-4)14-12-23)15-17-28(21(2)29)20-22-9-7-6-8-10-22/h6-14,24,26H,5,15-20H2,1-4H3/t24-,26-,27-/m1/s1
InChIKeySJNCWJQRIMYGPD-ZRJLEYOISA-N
MW423.60 g/mol
LogP5.81
Rot. Bonds9

About N-benzyl-N-[(3S)-3-[(2R,4R)-2-ethyl-2-methyloxan-4-yl]-3-(4-methoxyphenyl)propyl]acetamide

N-benzyl-N-[(3S)-3-[(2R,4R)-2-ethyl-2-methyloxan-4-yl]-3-(4-methoxyphenyl)propyl]acetamide (PubChem CID 98367717) has the molecular formula C27H37NO3 and a molecular weight of 423.60 g/mol. Its IUPAC name is N-benzyl-N-[(3S)-3-[(2R,4R)-2-ethyl-2-methyloxan-4-yl]-3-(4-methoxyphenyl)propyl]acetamide.

Molecular Properties

Compound NameN-benzyl-N-[(3S)-3-[(2R,4R)-2-ethyl-2-methyloxan-4-yl]-3-(4-methoxyphenyl)propyl]acetamide
PubChem CID98367717
Molecular FormulaC27H37NO3
Molecular Weight423.60 g/mol
Exact Mass423.28
IUPAC NameN-benzyl-N-[(3S)-3-[(2R,4R)-2-ethyl-2-methyloxan-4-yl]-3-(4-methoxyphenyl)propyl]acetamide
SMILESCC[C@]1(C)C[C@H]([C@H](CCN(Cc2ccccc2)C(C)=O)c2ccc(OC)cc2)CCO1
InChIInChI=1S/C27H37NO3/c1-5-27(3)19-24(16-18-31-27)26(23-11-13-25(30-4)14-12-23)15-17-28(21(2)29)20-22-9-7-6-8-10-22/h6-14,24,26H,5,15-20H2,1-4H3/t24-,26-,27-/m1/s1
InChIKeySJNCWJQRIMYGPD-ZRJLEYOISA-N
XLogP5.81
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.60
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-N-[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]acetamide
CID 2877801
N-[[4-(dimethylamino)phenyl]methyl]-N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propyl]acetamide
CID 1147460
N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 1119799
N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]acetamide
CID 1119831
(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-N-ethyl-N-[(4-methoxyphenyl)methyl]-3-phenylpropan-1-amine
CID 7076934
N-benzyl-N-[2-[(2S,4S)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethyl]acetamide
CID 1147415
N-[(4-methoxyphenyl)methyl]-N-[3-phenyl-3-(4-propan-2-yloxyphenyl)propyl]acetamide
CID 3708634
N-benzyl-N-[3-(4-methoxyphenyl)-4-phenylbutyl]acetamide
CID 2956858
N-[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-4-methylpentyl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 7664418
(3S)-N-benzyl-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propan-1-amine
CID 7078963
(3R)-N-benzyl-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propan-1-amine
CID 7078961
N-benzyl-N-[3-phenyl-3-(4-propan-2-yloxyphenyl)propyl]acetamide
CID 4610480

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(3S)-3-[(2R,4R)-2-ethyl-2-methyloxan-4-yl]-3-(4-methoxyphenyl)propyl]acetamide?
The IUPAC name of N-benzyl-N-[(3S)-3-[(2R,4R)-2-ethyl-2-methyloxan-4-yl]-3-(4-methoxyphenyl)propyl]acetamide (CID 98367717) is N-benzyl-N-[(3S)-3-[(2R,4R)-2-ethyl-2-methyloxan-4-yl]-3-(4-methoxyphenyl)propyl]acetamide.
What is the SMILES notation for N-benzyl-N-[(3S)-3-[(2R,4R)-2-ethyl-2-methyloxan-4-yl]-3-(4-methoxyphenyl)propyl]acetamide?
The canonical SMILES for N-benzyl-N-[(3S)-3-[(2R,4R)-2-ethyl-2-methyloxan-4-yl]-3-(4-methoxyphenyl)propyl]acetamide is CC[C@]1(C)C[C@H]([C@H](CCN(Cc2ccccc2)C(C)=O)c2ccc(OC)cc2)CCO1.
What is the InChIKey of N-benzyl-N-[(3S)-3-[(2R,4R)-2-ethyl-2-methyloxan-4-yl]-3-(4-methoxyphenyl)propyl]acetamide?
The InChIKey is SJNCWJQRIMYGPD-ZRJLEYOISA-N. The full InChI is InChI=1S/C27H37NO3/c1-5-27(3)19-24(16-18-31-27)26(23-11-13-25(30-4)14-12-23)15-17-28(21(2)29)20-22-9-7-6-8-10-22/h6-14,24,26H,5,15-20H2,1-4H3/t24-,26-,27-/m1/s1.
What are the key properties of N-benzyl-N-[(3S)-3-[(2R,4R)-2-ethyl-2-methyloxan-4-yl]-3-(4-methoxyphenyl)propyl]acetamide?
N-benzyl-N-[(3S)-3-[(2R,4R)-2-ethyl-2-methyloxan-4-yl]-3-(4-methoxyphenyl)propyl]acetamide has a molecular weight of 423.60 g/mol, XLogP of 5.81, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(3S)-3-[(2R,4R)-2-ethyl-2-methyloxan-4-yl]-3-(4-methoxyphenyl)propyl]acetamide is sourced from PubChem (CID 98367717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).