2-[3-[[benzyl(prop-2-enyl)carbamoyl]amino]phenoxy]-N,N-dimethylacetamide

C21H25N3O3 — CID 51118808

IUPAC2-[3-[[benzyl(prop-2-enyl)carbamoyl]amino]phenoxy]-N,N-dimethylacetamide
SMILESC=CCN(Cc1ccccc1)C(=O)Nc1cccc(OCC(=O)N(C)C)c1
InChIInChI=1S/C21H25N3O3/c1-4-13-24(15-17-9-6-5-7-10-17)21(26)22-18-11-8-12-19(14-18)27-16-20(25)23(2)3/h4-12,14H,1,13,15-16H2,2-3H3,(H,22,26)
InChIKeyOAXFTXOKFNTPIR-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.37
Rot. Bonds8

About 2-[3-[[benzyl(prop-2-enyl)carbamoyl]amino]phenoxy]-N,N-dimethylacetamide

2-[3-[[benzyl(prop-2-enyl)carbamoyl]amino]phenoxy]-N,N-dimethylacetamide (PubChem CID 51118808) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 2-[3-[[benzyl(prop-2-enyl)carbamoyl]amino]phenoxy]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[3-[[benzyl(prop-2-enyl)carbamoyl]amino]phenoxy]-N,N-dimethylacetamide
PubChem CID51118808
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name2-[3-[[benzyl(prop-2-enyl)carbamoyl]amino]phenoxy]-N,N-dimethylacetamide
SMILESC=CCN(Cc1ccccc1)C(=O)Nc1cccc(OCC(=O)N(C)C)c1
InChIInChI=1S/C21H25N3O3/c1-4-13-24(15-17-9-6-5-7-10-17)21(26)22-18-11-8-12-19(14-18)27-16-20(25)23(2)3/h4-12,14H,1,13,15-16H2,2-3H3,(H,22,26)
InChIKeyOAXFTXOKFNTPIR-UHFFFAOYSA-N
XLogP3.37
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-phenyl-1-prop-2-enylurea
CID 34697540
2-(3-acetamidophenoxy)-N-benzyl-N-(2-phenylethyl)acetamide
CID 7698005
1,1-diethyl-3-(3-prop-2-enoxyphenyl)urea
CID 60577561
N-[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]-2-(methylamino)acetamide;hydrochloride
CID 119713905
7-amino-N-[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]heptanamide
CID 119713892
4-[[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 120672572
3-[3-[bis(prop-2-enyl)carbamoylamino]phenyl]propanoic acid
CID 115340495
N-benzyl-2-(3-ethoxyphenoxy)-N-ethylacetamide
CID 112977716
1-[(3-cyanophenyl)methyl]-3-[2-(dimethylamino)pyrimidin-5-yl]-1-prop-2-enylurea
CID 84589469
N-[3-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethoxy]phenyl]furan-2-carboxamide
CID 46474685
1-benzyl-3-(2-methylsulfanylphenyl)-1-prop-2-enylurea
CID 86987076
2-[3-(dimethylcarbamoylamino)phenyl]-N-methyl-N-prop-2-enylacetamide
CID 54255659

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[benzyl(prop-2-enyl)carbamoyl]amino]phenoxy]-N,N-dimethylacetamide?
The IUPAC name of 2-[3-[[benzyl(prop-2-enyl)carbamoyl]amino]phenoxy]-N,N-dimethylacetamide (CID 51118808) is 2-[3-[[benzyl(prop-2-enyl)carbamoyl]amino]phenoxy]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[3-[[benzyl(prop-2-enyl)carbamoyl]amino]phenoxy]-N,N-dimethylacetamide?
The canonical SMILES for 2-[3-[[benzyl(prop-2-enyl)carbamoyl]amino]phenoxy]-N,N-dimethylacetamide is C=CCN(Cc1ccccc1)C(=O)Nc1cccc(OCC(=O)N(C)C)c1.
What is the InChIKey of 2-[3-[[benzyl(prop-2-enyl)carbamoyl]amino]phenoxy]-N,N-dimethylacetamide?
The InChIKey is OAXFTXOKFNTPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-4-13-24(15-17-9-6-5-7-10-17)21(26)22-18-11-8-12-19(14-18)27-16-20(25)23(2)3/h4-12,14H,1,13,15-16H2,2-3H3,(H,22,26).
What are the key properties of 2-[3-[[benzyl(prop-2-enyl)carbamoyl]amino]phenoxy]-N,N-dimethylacetamide?
2-[3-[[benzyl(prop-2-enyl)carbamoyl]amino]phenoxy]-N,N-dimethylacetamide has a molecular weight of 367.45 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[benzyl(prop-2-enyl)carbamoyl]amino]phenoxy]-N,N-dimethylacetamide is sourced from PubChem (CID 51118808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).