N-[(4-cyanophenyl)methyl]-N-methyl-4-(3-methylphenoxy)butanamide

C20H22N2O2 — CID 39858840

IUPACN-[(4-cyanophenyl)methyl]-N-methyl-4-(3-methylphenoxy)butanamide
SMILESCc1cccc(OCCCC(=O)N(C)Cc2ccc(C#N)cc2)c1
InChIInChI=1S/C20H22N2O2/c1-16-5-3-6-19(13-16)24-12-4-7-20(23)22(2)15-18-10-8-17(14-21)9-11-18/h3,5-6,8-11,13H,4,7,12,15H2,1-2H3
InChIKeyMWUHHDPUGIKXJY-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.68
Rot. Bonds7

About N-[(4-cyanophenyl)methyl]-N-methyl-4-(3-methylphenoxy)butanamide

N-[(4-cyanophenyl)methyl]-N-methyl-4-(3-methylphenoxy)butanamide (PubChem CID 39858840) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-N-methyl-4-(3-methylphenoxy)butanamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-N-methyl-4-(3-methylphenoxy)butanamide
PubChem CID39858840
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC NameN-[(4-cyanophenyl)methyl]-N-methyl-4-(3-methylphenoxy)butanamide
SMILESCc1cccc(OCCCC(=O)N(C)Cc2ccc(C#N)cc2)c1
InChIInChI=1S/C20H22N2O2/c1-16-5-3-6-19(13-16)24-12-4-7-20(23)22(2)15-18-10-8-17(14-21)9-11-18/h3,5-6,8-11,13H,4,7,12,15H2,1-2H3
InChIKeyMWUHHDPUGIKXJY-UHFFFAOYSA-N
XLogP3.68
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(4-cyanophenyl)-N-methyl-N-[2-(3-methylphenoxy)ethyl]propanamide
CID 31949840
N-methyl-5-(3-methylphenoxy)-N-(pyridin-3-ylmethyl)pentanamide
CID 47488024
4-[3-(3-methylphenoxy)propoxy]benzonitrile
CID 43213922
N-[(4-fluorophenyl)methyl]-N-methyl-4-phenoxybutanamide
CID 78770382
N-[(4-cyanophenyl)methyl]-N-methylbutanamide
CID 60737799
N-[2-(3-chlorophenoxy)ethyl]-3-(4-cyanophenyl)-N-methylpropanamide
CID 31949619
4-[4-[2-(3-methylphenoxy)ethoxy]phenyl]benzonitrile
CID 7670232
4-(3-fluorophenoxy)-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
CID 55929431
N,N-dimethyl-3-(3-methylphenoxy)propanamide
CID 60637097
N-[(3-fluorophenyl)methyl]-N-methyl-4-phenoxybutanamide
CID 86975850
N-methyl-5-(3-methylphenoxy)-N-(3,3,3-trifluoropropyl)pentanamide
CID 86841292
4-cyano-N-methyl-N-[2-(3-methylphenoxy)ethyl]benzenesulfonamide
CID 26544504

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-N-methyl-4-(3-methylphenoxy)butanamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-N-methyl-4-(3-methylphenoxy)butanamide (CID 39858840) is N-[(4-cyanophenyl)methyl]-N-methyl-4-(3-methylphenoxy)butanamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-N-methyl-4-(3-methylphenoxy)butanamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-N-methyl-4-(3-methylphenoxy)butanamide is Cc1cccc(OCCCC(=O)N(C)Cc2ccc(C#N)cc2)c1.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-N-methyl-4-(3-methylphenoxy)butanamide?
The InChIKey is MWUHHDPUGIKXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-16-5-3-6-19(13-16)24-12-4-7-20(23)22(2)15-18-10-8-17(14-21)9-11-18/h3,5-6,8-11,13H,4,7,12,15H2,1-2H3.
What are the key properties of N-[(4-cyanophenyl)methyl]-N-methyl-4-(3-methylphenoxy)butanamide?
N-[(4-cyanophenyl)methyl]-N-methyl-4-(3-methylphenoxy)butanamide has a molecular weight of 322.41 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-N-methyl-4-(3-methylphenoxy)butanamide is sourced from PubChem (CID 39858840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).