N-[[2-(diethylaminomethyl)phenyl]methyl]-2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzamide

C23H31N3O2S — CID 9074011

IUPACN-[[2-(diethylaminomethyl)phenyl]methyl]-2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzamide
SMILESCCN(CC)Cc1ccccc1CNC(=O)c1ccccc1SCC(=O)N(C)C
InChIInChI=1S/C23H31N3O2S/c1-5-26(6-2)16-19-12-8-7-11-18(19)15-24-23(28)20-13-9-10-14-21(20)29-17-22(27)25(3)4/h7-14H,5-6,15-17H2,1-4H3,(H,24,28)
InChIKeyXOTZCPOPEMPKAP-UHFFFAOYSA-N
MW413.59 g/mol
LogP3.64
Rot. Bonds10

About N-[[2-(diethylaminomethyl)phenyl]methyl]-2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzamide

N-[[2-(diethylaminomethyl)phenyl]methyl]-2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzamide (PubChem CID 9074011) has the molecular formula C23H31N3O2S and a molecular weight of 413.59 g/mol. Its IUPAC name is N-[[2-(diethylaminomethyl)phenyl]methyl]-2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzamide.

Molecular Properties

Compound NameN-[[2-(diethylaminomethyl)phenyl]methyl]-2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzamide
PubChem CID9074011
Molecular FormulaC23H31N3O2S
Molecular Weight413.59 g/mol
Exact Mass413.21
IUPAC NameN-[[2-(diethylaminomethyl)phenyl]methyl]-2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzamide
SMILESCCN(CC)Cc1ccccc1CNC(=O)c1ccccc1SCC(=O)N(C)C
InChIInChI=1S/C23H31N3O2S/c1-5-26(6-2)16-19-12-8-7-11-18(19)15-24-23(28)20-13-9-10-14-21(20)29-17-22(27)25(3)4/h7-14H,5-6,15-17H2,1-4H3,(H,24,28)
InChIKeyXOTZCPOPEMPKAP-UHFFFAOYSA-N
XLogP3.64
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.59
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
CID 9069102
2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide
CID 34555167
N-[[2-(diethylaminomethyl)phenyl]methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
CID 134022129
2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-propan-2-ylbenzamide
CID 27648205
2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-(2-phenylethyl)benzamide
CID 51200205
N-[[2-(diethylaminomethyl)phenyl]methyl]-2-methylsulfonylbenzamide
CID 31311834
N-[[2-(diethylaminomethyl)phenyl]methyl]-2-nitrobenzamide
CID 41439050
2-[2-[(N-benzylanilino)carbamoyl]phenyl]sulfanyl-N,N-dimethylacetamide
CID 9206617
N-[(2-methoxyphenyl)methyl]-2-(2-oxopropylsulfanyl)benzamide
CID 9404793
N-[[2-(diethylaminomethyl)phenyl]methyl]propanamide
CID 60674556
2-chloro-N-[[2-(diethylaminomethyl)phenyl]methyl]propanamide
CID 43346662
N-[(2-ethoxyphenyl)methyl]-2-ethylsulfanylbenzamide
CID 53285872

Frequently Asked Questions

What is the IUPAC name of N-[[2-(diethylaminomethyl)phenyl]methyl]-2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzamide?
The IUPAC name of N-[[2-(diethylaminomethyl)phenyl]methyl]-2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzamide (CID 9074011) is N-[[2-(diethylaminomethyl)phenyl]methyl]-2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzamide.
What is the SMILES notation for N-[[2-(diethylaminomethyl)phenyl]methyl]-2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzamide?
The canonical SMILES for N-[[2-(diethylaminomethyl)phenyl]methyl]-2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzamide is CCN(CC)Cc1ccccc1CNC(=O)c1ccccc1SCC(=O)N(C)C.
What is the InChIKey of N-[[2-(diethylaminomethyl)phenyl]methyl]-2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzamide?
The InChIKey is XOTZCPOPEMPKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2S/c1-5-26(6-2)16-19-12-8-7-11-18(19)15-24-23(28)20-13-9-10-14-21(20)29-17-22(27)25(3)4/h7-14H,5-6,15-17H2,1-4H3,(H,24,28).
What are the key properties of N-[[2-(diethylaminomethyl)phenyl]methyl]-2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzamide?
N-[[2-(diethylaminomethyl)phenyl]methyl]-2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzamide has a molecular weight of 413.59 g/mol, XLogP of 3.64, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(diethylaminomethyl)phenyl]methyl]-2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzamide is sourced from PubChem (CID 9074011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).