4-(ethylsulfanylmethyl)-N-[3-(1-phenylethoxy)propyl]benzamide

C21H27NO2S — CID 55898740

IUPAC4-(ethylsulfanylmethyl)-N-[3-(1-phenylethoxy)propyl]benzamide
SMILESCCSCc1ccc(C(=O)NCCCOC(C)c2ccccc2)cc1
InChIInChI=1S/C21H27NO2S/c1-3-25-16-18-10-12-20(13-11-18)21(23)22-14-7-15-24-17(2)19-8-5-4-6-9-19/h4-6,8-13,17H,3,7,14-16H2,1-2H3,(H,22,23)
InChIKeyNAZVIQQRZQQEJD-UHFFFAOYSA-N
MW357.52 g/mol
LogP4.84
Rot. Bonds10

About 4-(ethylsulfanylmethyl)-N-[3-(1-phenylethoxy)propyl]benzamide

4-(ethylsulfanylmethyl)-N-[3-(1-phenylethoxy)propyl]benzamide (PubChem CID 55898740) has the molecular formula C21H27NO2S and a molecular weight of 357.52 g/mol. Its IUPAC name is 4-(ethylsulfanylmethyl)-N-[3-(1-phenylethoxy)propyl]benzamide.

Molecular Properties

Compound Name4-(ethylsulfanylmethyl)-N-[3-(1-phenylethoxy)propyl]benzamide
PubChem CID55898740
Molecular FormulaC21H27NO2S
Molecular Weight357.52 g/mol
Exact Mass357.18
IUPAC Name4-(ethylsulfanylmethyl)-N-[3-(1-phenylethoxy)propyl]benzamide
SMILESCCSCc1ccc(C(=O)NCCCOC(C)c2ccccc2)cc1
InChIInChI=1S/C21H27NO2S/c1-3-25-16-18-10-12-20(13-11-18)21(23)22-14-7-15-24-17(2)19-8-5-4-6-9-19/h4-6,8-13,17H,3,7,14-16H2,1-2H3,(H,22,23)
InChIKeyNAZVIQQRZQQEJD-UHFFFAOYSA-N
XLogP4.84
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(aminomethyl)-N-[3-(1-phenylethoxy)propyl]benzamide
CID 119273569
4-methoxy-N-[3-(1-phenylethoxy)propyl]benzamide
CID 42942710
3,4-diethoxy-N-[3-(1-phenylethoxy)propyl]benzamide
CID 46421326
4-(cyclopropanecarbonylamino)-N-[3-(1-phenylethoxy)propyl]benzamide
CID 24658372
5-chloro-N-[3-(1-phenylethoxy)propyl]thiophene-2-carboxamide
CID 46632667
2-iodo-N-[3-(1-phenylethoxy)propyl]benzamide
CID 55483787
2-methyl-1,3-dioxo-N-[3-(1-phenylethoxy)propyl]isoindole-5-carboxamide
CID 46536752
4-(difluoromethoxy)-N-[2-oxo-2-[3-(1-phenylethoxy)propylamino]ethyl]benzamide
CID 43048234
2-(diethylamino)-2-phenyl-N-[3-(1-phenylethoxy)propyl]acetamide
CID 56538597
2,3-dichloro-N-[3-(1-phenylethoxy)propyl]benzamide
CID 75866116
methyl 4-[2-[[4-(ethylsulfanylmethyl)benzoyl]amino]ethyl]benzoate
CID 55870970
2-(methylamino)-N-[3-(1-phenylethoxy)propyl]acetamide;hydrochloride
CID 119693834

Frequently Asked Questions

What is the IUPAC name of 4-(ethylsulfanylmethyl)-N-[3-(1-phenylethoxy)propyl]benzamide?
The IUPAC name of 4-(ethylsulfanylmethyl)-N-[3-(1-phenylethoxy)propyl]benzamide (CID 55898740) is 4-(ethylsulfanylmethyl)-N-[3-(1-phenylethoxy)propyl]benzamide.
What is the SMILES notation for 4-(ethylsulfanylmethyl)-N-[3-(1-phenylethoxy)propyl]benzamide?
The canonical SMILES for 4-(ethylsulfanylmethyl)-N-[3-(1-phenylethoxy)propyl]benzamide is CCSCc1ccc(C(=O)NCCCOC(C)c2ccccc2)cc1.
What is the InChIKey of 4-(ethylsulfanylmethyl)-N-[3-(1-phenylethoxy)propyl]benzamide?
The InChIKey is NAZVIQQRZQQEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2S/c1-3-25-16-18-10-12-20(13-11-18)21(23)22-14-7-15-24-17(2)19-8-5-4-6-9-19/h4-6,8-13,17H,3,7,14-16H2,1-2H3,(H,22,23).
What are the key properties of 4-(ethylsulfanylmethyl)-N-[3-(1-phenylethoxy)propyl]benzamide?
4-(ethylsulfanylmethyl)-N-[3-(1-phenylethoxy)propyl]benzamide has a molecular weight of 357.52 g/mol, XLogP of 4.84, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylsulfanylmethyl)-N-[3-(1-phenylethoxy)propyl]benzamide is sourced from PubChem (CID 55898740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).