2-[4-[[[(1R)-1-(1-adamantyl)ethyl]amino]methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide

C30H40N2O3 — CID 42562976

IUPAC2-[4-[[[(1R)-1-(1-adamantyl)ethyl]amino]methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide
SMILESCOc1cc(CN[C@H](C)C23CC4CC(CC(C4)C2)C3)ccc1OCC(=O)NCCc1ccccc1
InChIInChI=1S/C30H40N2O3/c1-21(30-16-24-12-25(17-30)14-26(13-24)18-30)32-19-23-8-9-27(28(15-23)34-2)35-20-29(33)31-11-10-22-6-4-3-5-7-22/h3-9,15,21,24-26,32H,10-14,16-20H2,1-2H3,(H,31,33)/t21-,24?,25?,26?,30?/m1/s1
InChIKeyVQRWPJPIDUPKMY-WLTMPEDNSA-N
MW476.66 g/mol
LogP5.13
Rot. Bonds11

About 2-[4-[[[(1R)-1-(1-adamantyl)ethyl]amino]methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide

2-[4-[[[(1R)-1-(1-adamantyl)ethyl]amino]methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide (PubChem CID 42562976) has the molecular formula C30H40N2O3 and a molecular weight of 476.66 g/mol. Its IUPAC name is 2-[4-[[[(1R)-1-(1-adamantyl)ethyl]amino]methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[4-[[[(1R)-1-(1-adamantyl)ethyl]amino]methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide
PubChem CID42562976
Molecular FormulaC30H40N2O3
Molecular Weight476.66 g/mol
Exact Mass476.30
IUPAC Name2-[4-[[[(1R)-1-(1-adamantyl)ethyl]amino]methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide
SMILESCOc1cc(CN[C@H](C)C23CC4CC(CC(C4)C2)C3)ccc1OCC(=O)NCCc1ccccc1
InChIInChI=1S/C30H40N2O3/c1-21(30-16-24-12-25(17-30)14-26(13-24)18-30)32-19-23-8-9-27(28(15-23)34-2)35-20-29(33)31-11-10-22-6-4-3-5-7-22/h3-9,15,21,24-26,32H,10-14,16-20H2,1-2H3,(H,31,33)/t21-,24?,25?,26?,30?/m1/s1
InChIKeyVQRWPJPIDUPKMY-WLTMPEDNSA-N
XLogP5.13
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.66
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-[[[(1R)-1-(1-adamantyl)ethyl]amino]methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide with MolForge

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Related Compounds

1-(1-adamantyl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]ethanamine
CID 4717148
2-[4-(hydroxymethyl)-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide
CID 19621775
1-(1-adamantyl)-N-[(3-methoxy-4-prop-2-ynoxyphenyl)methyl]ethanamine
CID 19615238
(1S)-1-(1-adamantyl)-N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine
CID 27209609
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methoxyphenoxy)acetamide
CID 748754
N-[(3,4-dimethoxyphenyl)methyl]-2-(2-methoxyphenoxy)acetamide
CID 7928589
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-ethoxyphenoxy)acetamide
CID 19177361
butyl-[[3-methoxy-4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]methyl]azanium
CID 7372063
N-ethyl-2-[2-methoxy-4-[[(2-methyl-1-phenylpropyl)amino]methyl]phenoxy]acetamide
CID 86908275
1-[1-(1-adamantyl)ethyl]-3-[2-(4-phenylmethoxyphenyl)ethyl]urea
CID 68977304
2-[4-[[[(2R)-butan-2-yl]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide
CID 94458976
2-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]propanoic acid
CID 66527971

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[(1R)-1-(1-adamantyl)ethyl]amino]methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[4-[[[(1R)-1-(1-adamantyl)ethyl]amino]methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide (CID 42562976) is 2-[4-[[[(1R)-1-(1-adamantyl)ethyl]amino]methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[4-[[[(1R)-1-(1-adamantyl)ethyl]amino]methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[4-[[[(1R)-1-(1-adamantyl)ethyl]amino]methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide is COc1cc(CN[C@H](C)C23CC4CC(CC(C4)C2)C3)ccc1OCC(=O)NCCc1ccccc1.
What is the InChIKey of 2-[4-[[[(1R)-1-(1-adamantyl)ethyl]amino]methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide?
The InChIKey is VQRWPJPIDUPKMY-WLTMPEDNSA-N. The full InChI is InChI=1S/C30H40N2O3/c1-21(30-16-24-12-25(17-30)14-26(13-24)18-30)32-19-23-8-9-27(28(15-23)34-2)35-20-29(33)31-11-10-22-6-4-3-5-7-22/h3-9,15,21,24-26,32H,10-14,16-20H2,1-2H3,(H,31,33)/t21-,24?,25?,26?,30?/m1/s1.
What are the key properties of 2-[4-[[[(1R)-1-(1-adamantyl)ethyl]amino]methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide?
2-[4-[[[(1R)-1-(1-adamantyl)ethyl]amino]methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide has a molecular weight of 476.66 g/mol, XLogP of 5.13, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[(1R)-1-(1-adamantyl)ethyl]amino]methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 42562976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).