N-[3-(methylamino)propyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide;hydrochloride

C16H26ClN3O2S — CID 119430064

IUPACN-[3-(methylamino)propyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide;hydrochloride
SMILESCNCCCNC(=O)c1ccccc1SCC(=O)NC(C)C.Cl
InChIInChI=1S/C16H25N3O2S.ClH/c1-12(2)19-15(20)11-22-14-8-5-4-7-13(14)16(21)18-10-6-9-17-3;/h4-5,7-8,12,17H,6,9-11H2,1-3H3,(H,18,21)(H,19,20);1H
InChIKeyUIVHVHNXOLYJCA-UHFFFAOYSA-N
MW359.92 g/mol
LogP2.06
Rot. Bonds9

About N-[3-(methylamino)propyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide;hydrochloride

N-[3-(methylamino)propyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide;hydrochloride (PubChem CID 119430064) has the molecular formula C16H26ClN3O2S and a molecular weight of 359.92 g/mol. Its IUPAC name is N-[3-(methylamino)propyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(methylamino)propyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide;hydrochloride
PubChem CID119430064
Molecular FormulaC16H26ClN3O2S
Molecular Weight359.92 g/mol
Exact Mass359.14
IUPAC NameN-[3-(methylamino)propyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide;hydrochloride
SMILESCNCCCNC(=O)c1ccccc1SCC(=O)NC(C)C.Cl
InChIInChI=1S/C16H25N3O2S.ClH/c1-12(2)19-15(20)11-22-14-8-5-4-7-13(14)16(21)18-10-6-9-17-3;/h4-5,7-8,12,17H,6,9-11H2,1-3H3,(H,18,21)(H,19,20);1H
InChIKeyUIVHVHNXOLYJCA-UHFFFAOYSA-N
XLogP2.06
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.92
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-2-oxoethyl)-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide
CID 9295788
N-cyclopropyl-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide
CID 9165626
N-[3-(methylamino)propyl]-2-(2-methylphenyl)sulfanylacetamide;hydrochloride
CID 119430704
N-[2-(1H-indol-3-yl)ethyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide
CID 4780392
2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119450087
N-(4-fluorophenyl)-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide
CID 8744220
2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-N-pyrrolidin-3-ylbenzamide
CID 119450088
2-acetyl-N-[3-(methylamino)propyl]benzamide;hydrochloride
CID 119429539
N-[(6-methoxynaphthalen-2-yl)methyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide
CID 41257208
N-(3,5-difluorophenyl)-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide
CID 55453856
N-(4-ethoxyphenyl)-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide
CID 8745389
N-[3-(methylamino)propyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide;hydrochloride
CID 119431497

Frequently Asked Questions

What is the IUPAC name of N-[3-(methylamino)propyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide;hydrochloride?
The IUPAC name of N-[3-(methylamino)propyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide;hydrochloride (CID 119430064) is N-[3-(methylamino)propyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide;hydrochloride.
What is the SMILES notation for N-[3-(methylamino)propyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide;hydrochloride?
The canonical SMILES for N-[3-(methylamino)propyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide;hydrochloride is CNCCCNC(=O)c1ccccc1SCC(=O)NC(C)C.Cl.
What is the InChIKey of N-[3-(methylamino)propyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide;hydrochloride?
The InChIKey is UIVHVHNXOLYJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2S.ClH/c1-12(2)19-15(20)11-22-14-8-5-4-7-13(14)16(21)18-10-6-9-17-3;/h4-5,7-8,12,17H,6,9-11H2,1-3H3,(H,18,21)(H,19,20);1H.
What are the key properties of N-[3-(methylamino)propyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide;hydrochloride?
N-[3-(methylamino)propyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide;hydrochloride has a molecular weight of 359.92 g/mol, XLogP of 2.06, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(methylamino)propyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide;hydrochloride is sourced from PubChem (CID 119430064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).