2-[4-(4-chlorobenzoyl)phenoxy]-N-(2-cyanopropyl)-N-ethylacetamide

C21H21ClN2O3 — CID 60516089

IUPAC2-[4-(4-chlorobenzoyl)phenoxy]-N-(2-cyanopropyl)-N-ethylacetamide
SMILESCCN(CC(C)C#N)C(=O)COc1ccc(C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H21ClN2O3/c1-3-24(13-15(2)12-23)20(25)14-27-19-10-6-17(7-11-19)21(26)16-4-8-18(22)9-5-16/h4-11,15H,3,13-14H2,1-2H3
InChIKeyXHLOZDNRDQNORA-UHFFFAOYSA-N
MW384.86 g/mol
LogP3.96
Rot. Bonds8

About 2-[4-(4-chlorobenzoyl)phenoxy]-N-(2-cyanopropyl)-N-ethylacetamide

2-[4-(4-chlorobenzoyl)phenoxy]-N-(2-cyanopropyl)-N-ethylacetamide (PubChem CID 60516089) has the molecular formula C21H21ClN2O3 and a molecular weight of 384.86 g/mol. Its IUPAC name is 2-[4-(4-chlorobenzoyl)phenoxy]-N-(2-cyanopropyl)-N-ethylacetamide.

Molecular Properties

Compound Name2-[4-(4-chlorobenzoyl)phenoxy]-N-(2-cyanopropyl)-N-ethylacetamide
PubChem CID60516089
Molecular FormulaC21H21ClN2O3
Molecular Weight384.86 g/mol
Exact Mass384.12
IUPAC Name2-[4-(4-chlorobenzoyl)phenoxy]-N-(2-cyanopropyl)-N-ethylacetamide
SMILESCCN(CC(C)C#N)C(=O)COc1ccc(C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H21ClN2O3/c1-3-24(13-15(2)12-23)20(25)14-27-19-10-6-17(7-11-19)21(26)16-4-8-18(22)9-5-16/h4-11,15H,3,13-14H2,1-2H3
InChIKeyXHLOZDNRDQNORA-UHFFFAOYSA-N
XLogP3.96
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4-chlorobenzoyl)phenoxy]-N-ethyl-N-(2-hydroxyethyl)acetamide
CID 78883338
2-(4-cyanophenoxy)-N-ethyl-N-(2-methylpropyl)acetamide
CID 43243455
2-(4-chlorophenyl)sulfonyl-N-(2-cyanopropyl)-N-ethylacetamide
CID 60516291
2-(4-chlorophenoxy)-N-ethyl-N-prop-2-ynylacetamide
CID 78970690
N,N-diethyl-2-[4-(4-fluorobenzoyl)phenoxy]acetamide
CID 78760744
3-[[2-(4-chlorophenyl)-2-oxoethyl]-ethylamino]-2-methylpropanenitrile
CID 62036012
[2-[[(2S)-2-cyanopropyl]-ethylamino]-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 94347356
2-[[2-(4-benzoylphenoxy)acetyl]-ethylamino]-N-propan-2-ylacetamide
CID 3577124
3-chloro-N-(2-cyanopropyl)-N-ethylbenzamide
CID 54979092
5-chloro-N-(2-cyanopropyl)-N-ethyl-2-methoxybenzamide
CID 54988535
2-(4-chlorophenoxy)-N-propan-2-ylacetohydrazide
CID 68818842
3-amino-4-chloro-N-(2-cyanopropyl)-N-ethylbenzamide
CID 54906116

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorobenzoyl)phenoxy]-N-(2-cyanopropyl)-N-ethylacetamide?
The IUPAC name of 2-[4-(4-chlorobenzoyl)phenoxy]-N-(2-cyanopropyl)-N-ethylacetamide (CID 60516089) is 2-[4-(4-chlorobenzoyl)phenoxy]-N-(2-cyanopropyl)-N-ethylacetamide.
What is the SMILES notation for 2-[4-(4-chlorobenzoyl)phenoxy]-N-(2-cyanopropyl)-N-ethylacetamide?
The canonical SMILES for 2-[4-(4-chlorobenzoyl)phenoxy]-N-(2-cyanopropyl)-N-ethylacetamide is CCN(CC(C)C#N)C(=O)COc1ccc(C(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[4-(4-chlorobenzoyl)phenoxy]-N-(2-cyanopropyl)-N-ethylacetamide?
The InChIKey is XHLOZDNRDQNORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O3/c1-3-24(13-15(2)12-23)20(25)14-27-19-10-6-17(7-11-19)21(26)16-4-8-18(22)9-5-16/h4-11,15H,3,13-14H2,1-2H3.
What are the key properties of 2-[4-(4-chlorobenzoyl)phenoxy]-N-(2-cyanopropyl)-N-ethylacetamide?
2-[4-(4-chlorobenzoyl)phenoxy]-N-(2-cyanopropyl)-N-ethylacetamide has a molecular weight of 384.86 g/mol, XLogP of 3.96, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorobenzoyl)phenoxy]-N-(2-cyanopropyl)-N-ethylacetamide is sourced from PubChem (CID 60516089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).