N-[2-[[3-(3-cyanopropoxy)phenyl]methylamino]ethyl]-4-methylbenzamide

C21H25N3O2 — CID 119109040

IUPACN-[2-[[3-(3-cyanopropoxy)phenyl]methylamino]ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCNCc2cccc(OCCCC#N)c2)cc1
InChIInChI=1S/C21H25N3O2/c1-17-7-9-19(10-8-17)21(25)24-13-12-23-16-18-5-4-6-20(15-18)26-14-3-2-11-22/h4-10,15,23H,2-3,12-14,16H2,1H3,(H,24,25)
InChIKeyBJRFIVQOHOLZHR-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.20
Rot. Bonds10

About N-[2-[[3-(3-cyanopropoxy)phenyl]methylamino]ethyl]-4-methylbenzamide

N-[2-[[3-(3-cyanopropoxy)phenyl]methylamino]ethyl]-4-methylbenzamide (PubChem CID 119109040) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is N-[2-[[3-(3-cyanopropoxy)phenyl]methylamino]ethyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-[[3-(3-cyanopropoxy)phenyl]methylamino]ethyl]-4-methylbenzamide
PubChem CID119109040
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC NameN-[2-[[3-(3-cyanopropoxy)phenyl]methylamino]ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCNCc2cccc(OCCCC#N)c2)cc1
InChIInChI=1S/C21H25N3O2/c1-17-7-9-19(10-8-17)21(25)24-13-12-23-16-18-5-4-6-20(15-18)26-14-3-2-11-22/h4-10,15,23H,2-3,12-14,16H2,1H3,(H,24,25)
InChIKeyBJRFIVQOHOLZHR-UHFFFAOYSA-N
XLogP3.20
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[[(4-methylphenyl)methylamino]methyl]phenoxy]butanenitrile
CID 119108791
3-[[[3-(3-cyanopropoxy)phenyl]methylamino]methyl]-N-ethylbenzamide
CID 119109098
5-[[3-(3-cyanopropoxy)phenyl]methylamino]pentanenitrile
CID 119115335
4-[[[3-(3-cyanopropoxy)phenyl]methylamino]methyl]benzamide
CID 119108793
N-[2-(2-cyanoethylamino)ethyl]-4-methylbenzamide
CID 54880736
4-[3-[[[3-(hydroxymethyl)phenyl]methylamino]methyl]phenoxy]butanenitrile
CID 119123747
N-(3-cyanopropyl)-3-propoxybenzamide
CID 62920708
N-(cyanomethyl)-2-[3-[(2-methoxyethylamino)methyl]phenoxy]acetamide
CID 63057420
N-[2-[(3-propoxyphenyl)methylamino]ethyl]acetamide
CID 54893746
2-cyano-N-[[3-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]methyl]acetamide
CID 20984627
3-[(3-ethoxyphenyl)methylamino]propanenitrile
CID 60872565
2-cyano-N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]acetamide
CID 20984569

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-(3-cyanopropoxy)phenyl]methylamino]ethyl]-4-methylbenzamide?
The IUPAC name of N-[2-[[3-(3-cyanopropoxy)phenyl]methylamino]ethyl]-4-methylbenzamide (CID 119109040) is N-[2-[[3-(3-cyanopropoxy)phenyl]methylamino]ethyl]-4-methylbenzamide.
What is the SMILES notation for N-[2-[[3-(3-cyanopropoxy)phenyl]methylamino]ethyl]-4-methylbenzamide?
The canonical SMILES for N-[2-[[3-(3-cyanopropoxy)phenyl]methylamino]ethyl]-4-methylbenzamide is Cc1ccc(C(=O)NCCNCc2cccc(OCCCC#N)c2)cc1.
What is the InChIKey of N-[2-[[3-(3-cyanopropoxy)phenyl]methylamino]ethyl]-4-methylbenzamide?
The InChIKey is BJRFIVQOHOLZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-17-7-9-19(10-8-17)21(25)24-13-12-23-16-18-5-4-6-20(15-18)26-14-3-2-11-22/h4-10,15,23H,2-3,12-14,16H2,1H3,(H,24,25).
What are the key properties of N-[2-[[3-(3-cyanopropoxy)phenyl]methylamino]ethyl]-4-methylbenzamide?
N-[2-[[3-(3-cyanopropoxy)phenyl]methylamino]ethyl]-4-methylbenzamide has a molecular weight of 351.45 g/mol, XLogP of 3.20, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-(3-cyanopropoxy)phenyl]methylamino]ethyl]-4-methylbenzamide is sourced from PubChem (CID 119109040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).