N-[2-[3-(3-cyanopropoxy)anilino]-2-oxoethyl]-N-methylbenzamide

C20H21N3O3 — CID 55879730

IUPACN-[2-[3-(3-cyanopropoxy)anilino]-2-oxoethyl]-N-methylbenzamide
SMILESCN(CC(=O)Nc1cccc(OCCCC#N)c1)C(=O)c1ccccc1
InChIInChI=1S/C20H21N3O3/c1-23(20(25)16-8-3-2-4-9-16)15-19(24)22-17-10-7-11-18(14-17)26-13-6-5-12-21/h2-4,7-11,14H,5-6,13,15H2,1H3,(H,22,24)
InChIKeyQWRCMWYFTOBOML-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.08
Rot. Bonds8

About N-[2-[3-(3-cyanopropoxy)anilino]-2-oxoethyl]-N-methylbenzamide

N-[2-[3-(3-cyanopropoxy)anilino]-2-oxoethyl]-N-methylbenzamide (PubChem CID 55879730) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is N-[2-[3-(3-cyanopropoxy)anilino]-2-oxoethyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[2-[3-(3-cyanopropoxy)anilino]-2-oxoethyl]-N-methylbenzamide
PubChem CID55879730
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC NameN-[2-[3-(3-cyanopropoxy)anilino]-2-oxoethyl]-N-methylbenzamide
SMILESCN(CC(=O)Nc1cccc(OCCCC#N)c1)C(=O)c1ccccc1
InChIInChI=1S/C20H21N3O3/c1-23(20(25)16-8-3-2-4-9-16)15-19(24)22-17-10-7-11-18(14-17)26-13-6-5-12-21/h2-4,7-11,14H,5-6,13,15H2,1H3,(H,22,24)
InChIKeyQWRCMWYFTOBOML-UHFFFAOYSA-N
XLogP3.08
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.08
H-Bond Donors ≤ 51
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-(3-cyanopropoxy)anilino]-4-oxobutanoic acid
CID 60933599
2-amino-N-[2-[3-(3-cyanopropoxy)anilino]-2-oxoethyl]acetamide
CID 60928110
N-methyl-N-[2-(3-methylanilino)-2-oxoethyl]benzamide
CID 35553197
N-[3-(3-cyanopropoxy)phenyl]-3-(propan-2-ylamino)propanamide
CID 60927655
4-butoxy-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylbenzamide
CID 55835518
4-(3-bromophenoxy)-N-[3-(3-cyanopropoxy)phenyl]butanamide
CID 55878833
methyl 4-[[2-(3-methoxyanilino)-2-oxoethyl]-methylcarbamoyl]benzoate
CID 9418842
N-[3-(3-cyanopropoxy)phenyl]-2-[2-(dimethylamino)ethoxy]benzamide
CID 55959465
N-[3-(3-cyanopropoxy)phenyl]-2-methyl-2-(methylamino)propanamide
CID 62847252
3-amino-N-[3-(3-cyanopropoxy)phenyl]-2-methylpropanamide
CID 62670693
2-amino-N-[3-(3-cyanopropoxy)phenyl]-3-methylbutanamide
CID 60927001
N-[3-(3-cyanopropoxy)phenyl]-4-methylsulfanylbenzamide
CID 87026604

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(3-cyanopropoxy)anilino]-2-oxoethyl]-N-methylbenzamide?
The IUPAC name of N-[2-[3-(3-cyanopropoxy)anilino]-2-oxoethyl]-N-methylbenzamide (CID 55879730) is N-[2-[3-(3-cyanopropoxy)anilino]-2-oxoethyl]-N-methylbenzamide.
What is the SMILES notation for N-[2-[3-(3-cyanopropoxy)anilino]-2-oxoethyl]-N-methylbenzamide?
The canonical SMILES for N-[2-[3-(3-cyanopropoxy)anilino]-2-oxoethyl]-N-methylbenzamide is CN(CC(=O)Nc1cccc(OCCCC#N)c1)C(=O)c1ccccc1.
What is the InChIKey of N-[2-[3-(3-cyanopropoxy)anilino]-2-oxoethyl]-N-methylbenzamide?
The InChIKey is QWRCMWYFTOBOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-23(20(25)16-8-3-2-4-9-16)15-19(24)22-17-10-7-11-18(14-17)26-13-6-5-12-21/h2-4,7-11,14H,5-6,13,15H2,1H3,(H,22,24).
What are the key properties of N-[2-[3-(3-cyanopropoxy)anilino]-2-oxoethyl]-N-methylbenzamide?
N-[2-[3-(3-cyanopropoxy)anilino]-2-oxoethyl]-N-methylbenzamide has a molecular weight of 351.41 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(3-cyanopropoxy)anilino]-2-oxoethyl]-N-methylbenzamide is sourced from PubChem (CID 55879730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).