N-[[3-[[2-(1-adamantyl)acetyl]amino]phenyl]methyl]-2-cyanoacetamide

C22H27N3O2 — CID 108923902

IUPACN-[[3-[[2-(1-adamantyl)acetyl]amino]phenyl]methyl]-2-cyanoacetamide
SMILESN#CCC(=O)NCc1cccc(NC(=O)CC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C22H27N3O2/c23-5-4-20(26)24-14-15-2-1-3-19(9-15)25-21(27)13-22-10-16-6-17(11-22)8-18(7-16)12-22/h1-3,9,16-18H,4,6-8,10-14H2,(H,24,26)(H,25,27)
InChIKeyOVKHSBHHSYQOQD-UHFFFAOYSA-N
MW365.48 g/mol
LogP3.76
Rot. Bonds6

About N-[[3-[[2-(1-adamantyl)acetyl]amino]phenyl]methyl]-2-cyanoacetamide

N-[[3-[[2-(1-adamantyl)acetyl]amino]phenyl]methyl]-2-cyanoacetamide (PubChem CID 108923902) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is N-[[3-[[2-(1-adamantyl)acetyl]amino]phenyl]methyl]-2-cyanoacetamide.

Molecular Properties

Compound NameN-[[3-[[2-(1-adamantyl)acetyl]amino]phenyl]methyl]-2-cyanoacetamide
PubChem CID108923902
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC NameN-[[3-[[2-(1-adamantyl)acetyl]amino]phenyl]methyl]-2-cyanoacetamide
SMILESN#CCC(=O)NCc1cccc(NC(=O)CC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C22H27N3O2/c23-5-4-20(26)24-14-15-2-1-3-19(9-15)25-21(27)13-22-10-16-6-17(11-22)8-18(7-16)12-22/h1-3,9,16-18H,4,6-8,10-14H2,(H,24,26)(H,25,27)
InChIKeyOVKHSBHHSYQOQD-UHFFFAOYSA-N
XLogP3.76
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]adamantane-1-carboxamide
CID 108924095
2-(1-adamantyl)-N-(3-ethylphenyl)acetamide
CID 7935228
[3-[[3-[[2-(1-adamantyl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108928998
[3-[[3-[[[2-(1-adamantyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928999
2-cyano-N-[[3-[(2-cyclohexylacetyl)amino]phenyl]methyl]acetamide
CID 108924164
N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-4-oxopentanamide
CID 108924089
2-(1-adamantyl)-N-[(3-chlorophenyl)methyl]acetamide
CID 2741139
2-cyano-N-[[3-[(2-cyclopentylideneacetyl)amino]phenyl]methyl]acetamide
CID 108924222
2-cyano-N-[3-[[[2-(oxan-4-yl)acetyl]amino]methyl]phenyl]acetamide
CID 108924219
N-[3-[[(2-cyanoacetyl)amino]methyl]phenyl]-2-ethylbutanamide
CID 108924026
2-cyano-N-[3-[[[2-(4-methylphenyl)acetyl]amino]methyl]phenyl]acetamide
CID 108924129
2-chloro-N-[3-[[(2-cyanoacetyl)amino]methyl]phenyl]benzamide
CID 108923898

Frequently Asked Questions

What is the IUPAC name of N-[[3-[[2-(1-adamantyl)acetyl]amino]phenyl]methyl]-2-cyanoacetamide?
The IUPAC name of N-[[3-[[2-(1-adamantyl)acetyl]amino]phenyl]methyl]-2-cyanoacetamide (CID 108923902) is N-[[3-[[2-(1-adamantyl)acetyl]amino]phenyl]methyl]-2-cyanoacetamide.
What is the SMILES notation for N-[[3-[[2-(1-adamantyl)acetyl]amino]phenyl]methyl]-2-cyanoacetamide?
The canonical SMILES for N-[[3-[[2-(1-adamantyl)acetyl]amino]phenyl]methyl]-2-cyanoacetamide is N#CCC(=O)NCc1cccc(NC(=O)CC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of N-[[3-[[2-(1-adamantyl)acetyl]amino]phenyl]methyl]-2-cyanoacetamide?
The InChIKey is OVKHSBHHSYQOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2/c23-5-4-20(26)24-14-15-2-1-3-19(9-15)25-21(27)13-22-10-16-6-17(11-22)8-18(7-16)12-22/h1-3,9,16-18H,4,6-8,10-14H2,(H,24,26)(H,25,27).
What are the key properties of N-[[3-[[2-(1-adamantyl)acetyl]amino]phenyl]methyl]-2-cyanoacetamide?
N-[[3-[[2-(1-adamantyl)acetyl]amino]phenyl]methyl]-2-cyanoacetamide has a molecular weight of 365.48 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[2-(1-adamantyl)acetyl]amino]phenyl]methyl]-2-cyanoacetamide is sourced from PubChem (CID 108923902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).