2-[2-[[[2-(4-ethylphenoxy)acetyl]amino]carbamoyl]phenyl]sulfanyl-N,N-dimethylacetamide

C21H25N3O4S — CID 9324278

IUPAC2-[2-[[[2-(4-ethylphenoxy)acetyl]amino]carbamoyl]phenyl]sulfanyl-N,N-dimethylacetamide
SMILESCCc1ccc(OCC(=O)NNC(=O)c2ccccc2SCC(=O)N(C)C)cc1
InChIInChI=1S/C21H25N3O4S/c1-4-15-9-11-16(12-10-15)28-13-19(25)22-23-21(27)17-7-5-6-8-18(17)29-14-20(26)24(2)3/h5-12H,4,13-14H2,1-3H3,(H,22,25)(H,23,27)
InChIKeyBRWSOWVRSRLOGC-UHFFFAOYSA-N
MW415.52 g/mol
LogP2.27
Rot. Bonds8

About 2-[2-[[[2-(4-ethylphenoxy)acetyl]amino]carbamoyl]phenyl]sulfanyl-N,N-dimethylacetamide

2-[2-[[[2-(4-ethylphenoxy)acetyl]amino]carbamoyl]phenyl]sulfanyl-N,N-dimethylacetamide (PubChem CID 9324278) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is 2-[2-[[[2-(4-ethylphenoxy)acetyl]amino]carbamoyl]phenyl]sulfanyl-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[2-[[[2-(4-ethylphenoxy)acetyl]amino]carbamoyl]phenyl]sulfanyl-N,N-dimethylacetamide
PubChem CID9324278
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Name2-[2-[[[2-(4-ethylphenoxy)acetyl]amino]carbamoyl]phenyl]sulfanyl-N,N-dimethylacetamide
SMILESCCc1ccc(OCC(=O)NNC(=O)c2ccccc2SCC(=O)N(C)C)cc1
InChIInChI=1S/C21H25N3O4S/c1-4-15-9-11-16(12-10-15)28-13-19(25)22-23-21(27)17-7-5-6-8-18(17)29-14-20(26)24(2)3/h5-12H,4,13-14H2,1-3H3,(H,22,25)(H,23,27)
InChIKeyBRWSOWVRSRLOGC-UHFFFAOYSA-N
XLogP2.27
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-(4-phenylmethoxyphenyl)benzamide
CID 9034683
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 17496466
2-butoxy-N'-[2-(4-ethylphenoxy)acetyl]benzohydrazide
CID 4941258
2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-propan-2-ylbenzamide
CID 27648205
2-(4-ethoxyphenoxy)ethyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066734
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066775
2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-[4-(2,2,2-trifluoroethoxy)phenyl]benzamide
CID 17469397
[2-(tert-butylamino)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066685
N'-[2-(4-ethylphenoxy)acetyl]-3-methoxynaphthalene-2-carbohydrazide
CID 18225115
[2-(2-acetylanilino)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 7645231
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066741
N'-[2-(4-ethylphenoxy)acetyl]-4-(2-phenoxyethoxy)benzohydrazide
CID 4952907

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[[2-(4-ethylphenoxy)acetyl]amino]carbamoyl]phenyl]sulfanyl-N,N-dimethylacetamide?
The IUPAC name of 2-[2-[[[2-(4-ethylphenoxy)acetyl]amino]carbamoyl]phenyl]sulfanyl-N,N-dimethylacetamide (CID 9324278) is 2-[2-[[[2-(4-ethylphenoxy)acetyl]amino]carbamoyl]phenyl]sulfanyl-N,N-dimethylacetamide.
What is the SMILES notation for 2-[2-[[[2-(4-ethylphenoxy)acetyl]amino]carbamoyl]phenyl]sulfanyl-N,N-dimethylacetamide?
The canonical SMILES for 2-[2-[[[2-(4-ethylphenoxy)acetyl]amino]carbamoyl]phenyl]sulfanyl-N,N-dimethylacetamide is CCc1ccc(OCC(=O)NNC(=O)c2ccccc2SCC(=O)N(C)C)cc1.
What is the InChIKey of 2-[2-[[[2-(4-ethylphenoxy)acetyl]amino]carbamoyl]phenyl]sulfanyl-N,N-dimethylacetamide?
The InChIKey is BRWSOWVRSRLOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-4-15-9-11-16(12-10-15)28-13-19(25)22-23-21(27)17-7-5-6-8-18(17)29-14-20(26)24(2)3/h5-12H,4,13-14H2,1-3H3,(H,22,25)(H,23,27).
What are the key properties of 2-[2-[[[2-(4-ethylphenoxy)acetyl]amino]carbamoyl]phenyl]sulfanyl-N,N-dimethylacetamide?
2-[2-[[[2-(4-ethylphenoxy)acetyl]amino]carbamoyl]phenyl]sulfanyl-N,N-dimethylacetamide has a molecular weight of 415.52 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[[2-(4-ethylphenoxy)acetyl]amino]carbamoyl]phenyl]sulfanyl-N,N-dimethylacetamide is sourced from PubChem (CID 9324278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).