N-[[4-(dimethylamino)phenyl]methyl]-N-[2-[(4S)-4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]acetamide

C27H38N2O3 — CID 1119817

IUPACN-[[4-(dimethylamino)phenyl]methyl]-N-[2-[(4S)-4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]acetamide
SMILESCOc1ccccc1[C@@]1(CCN(Cc2ccc(N(C)C)cc2)C(C)=O)CCOC(C)(C)C1
InChIInChI=1S/C27H38N2O3/c1-21(30)29(19-22-11-13-23(14-12-22)28(4)5)17-15-27(16-18-32-26(2,3)20-27)24-9-7-8-10-25(24)31-6/h7-14H,15-20H2,1-6H3/t27-/m0/s1
InChIKeyBCIULTFOTMBIAA-MHZLTWQESA-N
MW438.61 g/mol
LogP5.03
Rot. Bonds8

About N-[[4-(dimethylamino)phenyl]methyl]-N-[2-[(4S)-4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]acetamide

N-[[4-(dimethylamino)phenyl]methyl]-N-[2-[(4S)-4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]acetamide (PubChem CID 1119817) has the molecular formula C27H38N2O3 and a molecular weight of 438.61 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-N-[2-[(4S)-4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-N-[2-[(4S)-4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]acetamide
PubChem CID1119817
Molecular FormulaC27H38N2O3
Molecular Weight438.61 g/mol
Exact Mass438.29
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-N-[2-[(4S)-4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]acetamide
SMILESCOc1ccccc1[C@@]1(CCN(Cc2ccc(N(C)C)cc2)C(C)=O)CCOC(C)(C)C1
InChIInChI=1S/C27H38N2O3/c1-21(30)29(19-22-11-13-23(14-12-22)28(4)5)17-15-27(16-18-32-26(2,3)20-27)24-9-7-8-10-25(24)31-6/h7-14H,15-20H2,1-6H3/t27-/m0/s1
InChIKeyBCIULTFOTMBIAA-MHZLTWQESA-N
XLogP5.03
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-N-[2-[4-[4-(dimethylamino)phenyl]-2,2-dimethyloxan-4-yl]ethyl]acetamide
CID 23796110
N-benzyl-N-[2-[(4S)-4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]furan-2-carboxamide
CID 40815429
N-[[4-(dimethylamino)phenyl]methyl]-N-[2-[(2R,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]propanamide
CID 40927445
2-[(4S)-4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]acetamide
CID 919628
1-[2-[(4R)-4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]pyrrolidine-2,5-dione
CID 7087291
1-[2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]-4-methylpiperazine;oxalic acid
CID 90485878
N-benzyl-N-[2-[(4S)-2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]ethyl]propanamide
CID 35045613
N-benzyl-N-[2-[(2S,4S)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethyl]acetamide
CID 1147415
N-(furan-2-ylmethyl)-N-[2-[(4S)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]acetamide
CID 39377991
N-[2-[(2R,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]-N-[(4-propan-2-yloxyphenyl)methyl]propanamide
CID 40911081
N-[2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 3761760
N-benzyl-N-[2-[(2R,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]propanamide
CID 7082892

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-N-[2-[(4S)-4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]acetamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-N-[2-[(4S)-4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]acetamide (CID 1119817) is N-[[4-(dimethylamino)phenyl]methyl]-N-[2-[(4S)-4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]acetamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-N-[2-[(4S)-4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]acetamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-N-[2-[(4S)-4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]acetamide is COc1ccccc1[C@@]1(CCN(Cc2ccc(N(C)C)cc2)C(C)=O)CCOC(C)(C)C1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-N-[2-[(4S)-4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]acetamide?
The InChIKey is BCIULTFOTMBIAA-MHZLTWQESA-N. The full InChI is InChI=1S/C27H38N2O3/c1-21(30)29(19-22-11-13-23(14-12-22)28(4)5)17-15-27(16-18-32-26(2,3)20-27)24-9-7-8-10-25(24)31-6/h7-14H,15-20H2,1-6H3/t27-/m0/s1.
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-N-[2-[(4S)-4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]acetamide?
N-[[4-(dimethylamino)phenyl]methyl]-N-[2-[(4S)-4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]acetamide has a molecular weight of 438.61 g/mol, XLogP of 5.03, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-N-[2-[(4S)-4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]acetamide is sourced from PubChem (CID 1119817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).