N-(1-adamantyl)-N-(2-cyanoethyl)-2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]acetamide

C26H35N3O2 — CID 8770729

IUPACN-(1-adamantyl)-N-(2-cyanoethyl)-2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]acetamide
SMILESCOc1ccc(CN(CC(=O)N(CCC#N)C23CC4CC(CC(C4)C2)C3)C2CC2)cc1
InChIInChI=1S/C26H35N3O2/c1-31-24-7-3-19(4-8-24)17-28(23-5-6-23)18-25(30)29(10-2-9-27)26-14-20-11-21(15-26)13-22(12-20)16-26/h3-4,7-8,20-23H,2,5-6,10-18H2,1H3
InChIKeyQIPRZDZETAPHKJ-UHFFFAOYSA-N
MW421.59 g/mol
LogP4.37
Rot. Bonds9

About N-(1-adamantyl)-N-(2-cyanoethyl)-2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]acetamide

N-(1-adamantyl)-N-(2-cyanoethyl)-2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]acetamide (PubChem CID 8770729) has the molecular formula C26H35N3O2 and a molecular weight of 421.59 g/mol. Its IUPAC name is N-(1-adamantyl)-N-(2-cyanoethyl)-2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]acetamide.

Molecular Properties

Compound NameN-(1-adamantyl)-N-(2-cyanoethyl)-2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]acetamide
PubChem CID8770729
Molecular FormulaC26H35N3O2
Molecular Weight421.59 g/mol
Exact Mass421.27
IUPAC NameN-(1-adamantyl)-N-(2-cyanoethyl)-2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]acetamide
SMILESCOc1ccc(CN(CC(=O)N(CCC#N)C23CC4CC(CC(C4)C2)C3)C2CC2)cc1
InChIInChI=1S/C26H35N3O2/c1-31-24-7-3-19(4-8-24)17-28(23-5-6-23)18-25(30)29(10-2-9-27)26-14-20-11-21(15-26)13-22(12-20)16-26/h3-4,7-8,20-23H,2,5-6,10-18H2,1H3
InChIKeyQIPRZDZETAPHKJ-UHFFFAOYSA-N
XLogP4.37
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-(1-adamantyl)-N-(2-cyanoethyl)-2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]acetamide with MolForge

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Related Compounds

N-(1-adamantylcarbamoyl)-2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]acetamide
CID 8770435
N-(4-cyanophenyl)-2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]acetamide
CID 8770129
[2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 9287411
2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 87014260
N'-acetyl-2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]acetohydrazide
CID 8770707
N-(4-chlorophenyl)-2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]acetamide
CID 8770105
2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-N-(2,5-dimethoxyphenyl)acetamide
CID 8769999
2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 8770322
methyl 4-[[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]acetyl]amino]benzoate
CID 8770093
[2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 8885416
2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide
CID 18087132
[2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium
CID 8636309

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-N-(2-cyanoethyl)-2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]acetamide?
The IUPAC name of N-(1-adamantyl)-N-(2-cyanoethyl)-2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]acetamide (CID 8770729) is N-(1-adamantyl)-N-(2-cyanoethyl)-2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]acetamide.
What is the SMILES notation for N-(1-adamantyl)-N-(2-cyanoethyl)-2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]acetamide?
The canonical SMILES for N-(1-adamantyl)-N-(2-cyanoethyl)-2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]acetamide is COc1ccc(CN(CC(=O)N(CCC#N)C23CC4CC(CC(C4)C2)C3)C2CC2)cc1.
What is the InChIKey of N-(1-adamantyl)-N-(2-cyanoethyl)-2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]acetamide?
The InChIKey is QIPRZDZETAPHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O2/c1-31-24-7-3-19(4-8-24)17-28(23-5-6-23)18-25(30)29(10-2-9-27)26-14-20-11-21(15-26)13-22(12-20)16-26/h3-4,7-8,20-23H,2,5-6,10-18H2,1H3.
What are the key properties of N-(1-adamantyl)-N-(2-cyanoethyl)-2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]acetamide?
N-(1-adamantyl)-N-(2-cyanoethyl)-2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]acetamide has a molecular weight of 421.59 g/mol, XLogP of 4.37, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-N-(2-cyanoethyl)-2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]acetamide is sourced from PubChem (CID 8770729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).