N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]adamantane-1-carboxamide

C21H25N3O2 — CID 108924095

IUPACN-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]adamantane-1-carboxamide
SMILESN#CCC(=O)Nc1cccc(CNC(=O)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C21H25N3O2/c22-5-4-19(25)24-18-3-1-2-14(9-18)13-23-20(26)21-10-15-6-16(11-21)8-17(7-15)12-21/h1-3,9,15-17H,4,6-8,10-13H2,(H,23,26)(H,24,25)
InChIKeyXZVHAGXINWGRBF-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.37
Rot. Bonds5

About N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]adamantane-1-carboxamide

N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]adamantane-1-carboxamide (PubChem CID 108924095) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]adamantane-1-carboxamide
PubChem CID108924095
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC NameN-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]adamantane-1-carboxamide
SMILESN#CCC(=O)Nc1cccc(CNC(=O)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C21H25N3O2/c22-5-4-19(25)24-18-3-1-2-14(9-18)13-23-20(26)21-10-15-6-16(11-21)8-17(7-15)12-21/h1-3,9,15-17H,4,6-8,10-13H2,(H,23,26)(H,24,25)
InChIKeyXZVHAGXINWGRBF-UHFFFAOYSA-N
XLogP3.37
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-[[2-(1-adamantyl)acetyl]amino]phenyl]methyl]-2-cyanoacetamide
CID 108923902
2-cyano-N-[3-[[[2-(oxan-4-yl)acetyl]amino]methyl]phenyl]acetamide
CID 108924219
2-cyano-N-[3-[[[2-(4-methylphenyl)acetyl]amino]methyl]phenyl]acetamide
CID 108924129
2-cyano-N-[[3-[(2-cyclohexylacetyl)amino]phenyl]methyl]acetamide
CID 108924164
N-[2-[(2-cyanoacetyl)amino]phenyl]adamantane-1-carboxamide
CID 108922974
N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-4-oxopentanamide
CID 108924089
N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]oxolane-2-carboxamide
CID 108924019
N-[4-(3-ethylanilino)-4-oxobutyl]adamantane-1-carboxamide
CID 9397326
4-chloro-N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]benzamide
CID 108923881
2-cyano-N-[3-[[[2-(2-fluorophenyl)acetyl]amino]methyl]phenyl]acetamide
CID 108924113
N-[3-(1-adamantylmethyl)phenyl]adamantane-1-carboxamide
CID 171577019
N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-2,3,4-trifluorobenzamide
CID 108924063

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]adamantane-1-carboxamide?
The IUPAC name of N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]adamantane-1-carboxamide (CID 108924095) is N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]adamantane-1-carboxamide?
The canonical SMILES for N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]adamantane-1-carboxamide is N#CCC(=O)Nc1cccc(CNC(=O)C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]adamantane-1-carboxamide?
The InChIKey is XZVHAGXINWGRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c22-5-4-19(25)24-18-3-1-2-14(9-18)13-23-20(26)21-10-15-6-16(11-21)8-17(7-15)12-21/h1-3,9,15-17H,4,6-8,10-13H2,(H,23,26)(H,24,25).
What are the key properties of N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]adamantane-1-carboxamide?
N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]adamantane-1-carboxamide has a molecular weight of 351.45 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]adamantane-1-carboxamide is sourced from PubChem (CID 108924095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).