N-[[4-(dimethylamino)phenyl]methyl]octadecanamide

C27H48N2O — CID 154276818

IUPACN-[[4-(dimethylamino)phenyl]methyl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)NCc1ccc(N(C)C)cc1
InChIInChI=1S/C27H48N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27(30)28-24-25-20-22-26(23-21-25)29(2)3/h20-23H,4-19,24H2,1-3H3,(H,28,30)
InChIKeyCRWQTWPITUQWHW-UHFFFAOYSA-N
MW416.69 g/mol
LogP7.63
Rot. Bonds19

About N-[[4-(dimethylamino)phenyl]methyl]octadecanamide

N-[[4-(dimethylamino)phenyl]methyl]octadecanamide (PubChem CID 154276818) has the molecular formula C27H48N2O and a molecular weight of 416.69 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]octadecanamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]octadecanamide
PubChem CID154276818
Molecular FormulaC27H48N2O
Molecular Weight416.69 g/mol
Exact Mass416.38
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)NCc1ccc(N(C)C)cc1
InChIInChI=1S/C27H48N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27(30)28-24-25-20-22-26(23-21-25)29(2)3/h20-23H,4-19,24H2,1-3H3,(H,28,30)
InChIKeyCRWQTWPITUQWHW-UHFFFAOYSA-N
XLogP7.63
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.69
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[4-[(octanoylamino)methyl]phenyl]methyl]octanamide
CID 3350050
7-amino-N-[[4-(dimethylamino)phenyl]methyl]heptanamide
CID 61250502
N-[(4-methylphenyl)methyl]heptanamide
CID 4159981
N-[(4-methylphenyl)methyl]hexadecanamide
CID 11111158
N-[[4-(dimethylamino)phenyl]methyl]-4-(methylamino)butanamide
CID 61248604
N-[[4-(aminomethyl)phenyl]methyl]heptanamide
CID 114751908
N-[(4-bromophenyl)methyl]octanamide
CID 60582799
N-[[4-(chloromethyl)phenyl]methyl]heptanamide
CID 107233492
N-benzylundecanamide
CID 5078198
4-[[4-(dimethylamino)phenyl]methylamino]-4-oxobutanoic acid
CID 54867572
N-(pyridin-4-ylmethyl)dodecanamide
CID 4285447
N-[[4-[(dimethylamino)methyl]phenyl]methyl]pentanamide
CID 78810655

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]octadecanamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]octadecanamide (CID 154276818) is N-[[4-(dimethylamino)phenyl]methyl]octadecanamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]octadecanamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]octadecanamide is CCCCCCCCCCCCCCCCCC(=O)NCc1ccc(N(C)C)cc1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]octadecanamide?
The InChIKey is CRWQTWPITUQWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27(30)28-24-25-20-22-26(23-21-25)29(2)3/h20-23H,4-19,24H2,1-3H3,(H,28,30).
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]octadecanamide?
N-[[4-(dimethylamino)phenyl]methyl]octadecanamide has a molecular weight of 416.69 g/mol, XLogP of 7.63, 19 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]octadecanamide is sourced from PubChem (CID 154276818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).