N-(2-aminoethyl)-2-[[2-(4-tert-butylphenyl)sulfanylacetyl]amino]benzamide;hydrochloride

C21H28ClN3O2S — CID 120603877

IUPACN-(2-aminoethyl)-2-[[2-(4-tert-butylphenyl)sulfanylacetyl]amino]benzamide;hydrochloride
SMILESCC(C)(C)c1ccc(SCC(=O)Nc2ccccc2C(=O)NCCN)cc1.Cl
InChIInChI=1S/C21H27N3O2S.ClH/c1-21(2,3)15-8-10-16(11-9-15)27-14-19(25)24-18-7-5-4-6-17(18)20(26)23-13-12-22;/h4-11H,12-14,22H2,1-3H3,(H,23,26)(H,24,25);1H
InChIKeyIQGFPVFILPKBMX-UHFFFAOYSA-N
MW421.99 g/mol
LogP3.83
Rot. Bonds7

About N-(2-aminoethyl)-2-[[2-(4-tert-butylphenyl)sulfanylacetyl]amino]benzamide;hydrochloride

N-(2-aminoethyl)-2-[[2-(4-tert-butylphenyl)sulfanylacetyl]amino]benzamide;hydrochloride (PubChem CID 120603877) has the molecular formula C21H28ClN3O2S and a molecular weight of 421.99 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-[[2-(4-tert-butylphenyl)sulfanylacetyl]amino]benzamide;hydrochloride.

Molecular Properties

Compound NameN-(2-aminoethyl)-2-[[2-(4-tert-butylphenyl)sulfanylacetyl]amino]benzamide;hydrochloride
PubChem CID120603877
Molecular FormulaC21H28ClN3O2S
Molecular Weight421.99 g/mol
Exact Mass421.16
IUPAC NameN-(2-aminoethyl)-2-[[2-(4-tert-butylphenyl)sulfanylacetyl]amino]benzamide;hydrochloride
SMILESCC(C)(C)c1ccc(SCC(=O)Nc2ccccc2C(=O)NCCN)cc1.Cl
InChIInChI=1S/C21H27N3O2S.ClH/c1-21(2,3)15-8-10-16(11-9-15)27-14-19(25)24-18-7-5-4-6-17(18)20(26)23-13-12-22;/h4-11H,12-14,22H2,1-3H3,(H,23,26)(H,24,25);1H
InChIKeyIQGFPVFILPKBMX-UHFFFAOYSA-N
XLogP3.83
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.99
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-aminoethyl)-2-[(2-tert-butylsulfanylacetyl)amino]benzamide;hydrochloride
CID 120604222
N-(2-aminoethyl)-2-(4,4-dimethylpentanoylamino)benzamide
CID 120604437
N-(2-aminoethyl)-2-[2-(4-tert-butylphenoxy)propanoylamino]benzamide;hydrochloride
CID 120604424
2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-N-(2-phenylethyl)benzamide
CID 8886336
2-(4-tert-butylphenyl)sulfanyl-N-(2-methoxyphenyl)acetamide
CID 7847474
N-(2-aminoethyl)-2-[[2-(2-tert-butylphenoxy)acetyl]amino]benzamide;hydrochloride
CID 120603710
N-butyl-2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]benzamide
CID 28578361
N-(2-aminoethyl)-2-(3-phenylbutanoylamino)benzamide
CID 120604234
N'-[2-(4-tert-butylphenyl)sulfanylacetyl]-2-chlorobenzohydrazide
CID 35930229
N-(2-aminoethyl)-2-[[2-[methyl(propan-2-yl)amino]acetyl]amino]benzamide;dihydrochloride
CID 120603824
N-(2-aminoethyl)-2-(but-3-enoylamino)benzamide
CID 106999671
N-(2-aminoethyl)-2-[[2-(butanoylamino)acetyl]amino]benzamide
CID 120603546

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-2-[[2-(4-tert-butylphenyl)sulfanylacetyl]amino]benzamide;hydrochloride?
The IUPAC name of N-(2-aminoethyl)-2-[[2-(4-tert-butylphenyl)sulfanylacetyl]amino]benzamide;hydrochloride (CID 120603877) is N-(2-aminoethyl)-2-[[2-(4-tert-butylphenyl)sulfanylacetyl]amino]benzamide;hydrochloride.
What is the SMILES notation for N-(2-aminoethyl)-2-[[2-(4-tert-butylphenyl)sulfanylacetyl]amino]benzamide;hydrochloride?
The canonical SMILES for N-(2-aminoethyl)-2-[[2-(4-tert-butylphenyl)sulfanylacetyl]amino]benzamide;hydrochloride is CC(C)(C)c1ccc(SCC(=O)Nc2ccccc2C(=O)NCCN)cc1.Cl.
What is the InChIKey of N-(2-aminoethyl)-2-[[2-(4-tert-butylphenyl)sulfanylacetyl]amino]benzamide;hydrochloride?
The InChIKey is IQGFPVFILPKBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2S.ClH/c1-21(2,3)15-8-10-16(11-9-15)27-14-19(25)24-18-7-5-4-6-17(18)20(26)23-13-12-22;/h4-11H,12-14,22H2,1-3H3,(H,23,26)(H,24,25);1H.
What are the key properties of N-(2-aminoethyl)-2-[[2-(4-tert-butylphenyl)sulfanylacetyl]amino]benzamide;hydrochloride?
N-(2-aminoethyl)-2-[[2-(4-tert-butylphenyl)sulfanylacetyl]amino]benzamide;hydrochloride has a molecular weight of 421.99 g/mol, XLogP of 3.83, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-2-[[2-(4-tert-butylphenyl)sulfanylacetyl]amino]benzamide;hydrochloride is sourced from PubChem (CID 120603877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).