N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5S,7S)-3-phenyl-1-adamantyl]acetamide

C28H35NO3 — CID 98170747

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5S,7S)-3-phenyl-1-adamantyl]acetamide
SMILESCOc1ccc(CCNC(=O)CC23C[C@@H]4C[C@@H](C2)CC(c2ccccc2)(C4)C3)cc1OC
InChIInChI=1S/C28H35NO3/c1-31-24-9-8-20(13-25(24)32-2)10-11-29-26(30)18-27-14-21-12-22(15-27)17-28(16-21,19-27)23-6-4-3-5-7-23/h3-9,13,21-22H,10-12,14-19H2,1-2H3,(H,29,30)/t21-,22-,27?,28?/m0/s1
InChIKeyGVDXVCXUDCIHJF-SUZCJKPRSA-N
MW433.59 g/mol
LogP5.29
Rot. Bonds8

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5S,7S)-3-phenyl-1-adamantyl]acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5S,7S)-3-phenyl-1-adamantyl]acetamide (PubChem CID 98170747) has the molecular formula C28H35NO3 and a molecular weight of 433.59 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5S,7S)-3-phenyl-1-adamantyl]acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5S,7S)-3-phenyl-1-adamantyl]acetamide
PubChem CID98170747
Molecular FormulaC28H35NO3
Molecular Weight433.59 g/mol
Exact Mass433.26
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5S,7S)-3-phenyl-1-adamantyl]acetamide
SMILESCOc1ccc(CCNC(=O)CC23C[C@@H]4C[C@@H](C2)CC(c2ccccc2)(C4)C3)cc1OC
InChIInChI=1S/C28H35NO3/c1-31-24-9-8-20(13-25(24)32-2)10-11-29-26(30)18-27-14-21-12-22(15-27)17-28(16-21,19-27)23-6-4-3-5-7-23/h3-9,13,21-22H,10-12,14-19H2,1-2H3,(H,29,30)/t21-,22-,27?,28?/m0/s1
InChIKeyGVDXVCXUDCIHJF-SUZCJKPRSA-N
XLogP5.29
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.59
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5S,7S)-N-[(3,4-dimethoxyphenyl)methyl]-3-phenyladamantane-1-carboxamide
CID 98367386
N-[2-(dimethylamino)ethyl]-2-[(5R,7S)-3-phenyl-1-adamantyl]acetamide
CID 974905
N-benzyl-2-(3-phenyl-1-adamantyl)acetamide
CID 2953915
2-(1-adamantyl)-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl]acetamide
CID 9468448
2-[(5R,7S)-3-phenyl-1-adamantyl]acetamide
CID 27835435
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methoxyphenoxy)acetamide
CID 748754
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylcyclopropane-1-carboxamide
CID 2862508
1-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 62096402
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] adamantane-2-carboxylate
CID 8518671
1-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclopropane-1-carboxamide
CID 65466544
3-cyclopropyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenylpropanamide
CID 110297293
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenoxypropanamide
CID 10471777

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5S,7S)-3-phenyl-1-adamantyl]acetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5S,7S)-3-phenyl-1-adamantyl]acetamide (CID 98170747) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5S,7S)-3-phenyl-1-adamantyl]acetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5S,7S)-3-phenyl-1-adamantyl]acetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5S,7S)-3-phenyl-1-adamantyl]acetamide is COc1ccc(CCNC(=O)CC23C[C@@H]4C[C@@H](C2)CC(c2ccccc2)(C4)C3)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5S,7S)-3-phenyl-1-adamantyl]acetamide?
The InChIKey is GVDXVCXUDCIHJF-SUZCJKPRSA-N. The full InChI is InChI=1S/C28H35NO3/c1-31-24-9-8-20(13-25(24)32-2)10-11-29-26(30)18-27-14-21-12-22(15-27)17-28(16-21,19-27)23-6-4-3-5-7-23/h3-9,13,21-22H,10-12,14-19H2,1-2H3,(H,29,30)/t21-,22-,27?,28?/m0/s1.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5S,7S)-3-phenyl-1-adamantyl]acetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5S,7S)-3-phenyl-1-adamantyl]acetamide has a molecular weight of 433.59 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5S,7S)-3-phenyl-1-adamantyl]acetamide is sourced from PubChem (CID 98170747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).