N-[4-[dimethylamino(phenyl)methyl]cyclohexyl]adamantane-1-carboxamide

C26H38N2O — CID 140543011

IUPACN-[4-[dimethylamino(phenyl)methyl]cyclohexyl]adamantane-1-carboxamide
SMILESCN(C)C(c1ccccc1)C1CCC(NC(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C26H38N2O/c1-28(2)24(21-6-4-3-5-7-21)22-8-10-23(11-9-22)27-25(29)26-15-18-12-19(16-26)14-20(13-18)17-26/h3-7,18-20,22-24H,8-17H2,1-2H3,(H,27,29)
InChIKeyGWQDOJZUPPMQLV-UHFFFAOYSA-N
MW394.60 g/mol
LogP5.18
Rot. Bonds5

About N-[4-[dimethylamino(phenyl)methyl]cyclohexyl]adamantane-1-carboxamide

N-[4-[dimethylamino(phenyl)methyl]cyclohexyl]adamantane-1-carboxamide (PubChem CID 140543011) has the molecular formula C26H38N2O and a molecular weight of 394.60 g/mol. Its IUPAC name is N-[4-[dimethylamino(phenyl)methyl]cyclohexyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[dimethylamino(phenyl)methyl]cyclohexyl]adamantane-1-carboxamide
PubChem CID140543011
Molecular FormulaC26H38N2O
Molecular Weight394.60 g/mol
Exact Mass394.30
IUPAC NameN-[4-[dimethylamino(phenyl)methyl]cyclohexyl]adamantane-1-carboxamide
SMILESCN(C)C(c1ccccc1)C1CCC(NC(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C26H38N2O/c1-28(2)24(21-6-4-3-5-7-21)22-8-10-23(11-9-22)27-25(29)26-15-18-12-19(16-26)14-20(13-18)17-26/h3-7,18-20,22-24H,8-17H2,1-2H3,(H,27,29)
InChIKeyGWQDOJZUPPMQLV-UHFFFAOYSA-N
XLogP5.18
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[4-[dimethylamino(phenyl)methyl]cyclohexyl]adamantane-1-carboxamide?
The IUPAC name of N-[4-[dimethylamino(phenyl)methyl]cyclohexyl]adamantane-1-carboxamide (CID 140543011) is N-[4-[dimethylamino(phenyl)methyl]cyclohexyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[4-[dimethylamino(phenyl)methyl]cyclohexyl]adamantane-1-carboxamide?
The canonical SMILES for N-[4-[dimethylamino(phenyl)methyl]cyclohexyl]adamantane-1-carboxamide is CN(C)C(c1ccccc1)C1CCC(NC(=O)C23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of N-[4-[dimethylamino(phenyl)methyl]cyclohexyl]adamantane-1-carboxamide?
The InChIKey is GWQDOJZUPPMQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O/c1-28(2)24(21-6-4-3-5-7-21)22-8-10-23(11-9-22)27-25(29)26-15-18-12-19(16-26)14-20(13-18)17-26/h3-7,18-20,22-24H,8-17H2,1-2H3,(H,27,29).
What are the key properties of N-[4-[dimethylamino(phenyl)methyl]cyclohexyl]adamantane-1-carboxamide?
N-[4-[dimethylamino(phenyl)methyl]cyclohexyl]adamantane-1-carboxamide has a molecular weight of 394.60 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[dimethylamino(phenyl)methyl]cyclohexyl]adamantane-1-carboxamide is sourced from PubChem (CID 140543011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).