3-[2-[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]carbamoylamino]phenyl]sulfanylpropanamide

C21H28N4O3S — CID 56557188

IUPAC3-[2-[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]carbamoylamino]phenyl]sulfanylpropanamide
SMILESCOc1cccc(C(CNC(=O)Nc2ccccc2SCCC(N)=O)N(C)C)c1
InChIInChI=1S/C21H28N4O3S/c1-25(2)18(15-7-6-8-16(13-15)28-3)14-23-21(27)24-17-9-4-5-10-19(17)29-12-11-20(22)26/h4-10,13,18H,11-12,14H2,1-3H3,(H2,22,26)(H2,23,24,27)
InChIKeyAXCLSIMBAGOYGL-UHFFFAOYSA-N
MW416.55 g/mol
LogP3.09
Rot. Bonds10

About 3-[2-[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]carbamoylamino]phenyl]sulfanylpropanamide

3-[2-[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]carbamoylamino]phenyl]sulfanylpropanamide (PubChem CID 56557188) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is 3-[2-[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]carbamoylamino]phenyl]sulfanylpropanamide.

Molecular Properties

Compound Name3-[2-[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]carbamoylamino]phenyl]sulfanylpropanamide
PubChem CID56557188
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC Name3-[2-[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]carbamoylamino]phenyl]sulfanylpropanamide
SMILESCOc1cccc(C(CNC(=O)Nc2ccccc2SCCC(N)=O)N(C)C)c1
InChIInChI=1S/C21H28N4O3S/c1-25(2)18(15-7-6-8-16(13-15)28-3)14-23-21(27)24-17-9-4-5-10-19(17)29-12-11-20(22)26/h4-10,13,18H,11-12,14H2,1-3H3,(H2,22,26)(H2,23,24,27)
InChIKeyAXCLSIMBAGOYGL-UHFFFAOYSA-N
XLogP3.09
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-amino-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]propanamide
CID 54991399
1-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-(3-methyl-4-pyridinyl)urea
CID 124569034
1-(5-chloro-2-methoxyphenyl)-3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]urea
CID 55697126
2-amino-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-phenylacetamide
CID 119830994
1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-[(2-methoxyphenyl)methyl]urea
CID 51291088
N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methylpropanamide
CID 51186668
2-[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]carbamoylamino]acetic acid
CID 43445772
1-(3,4-dichlorophenyl)-3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]urea
CID 24528863
1-(3-chlorophenyl)-3-[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]urea
CID 41318353
4-amino-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]butanamide
CID 24710565
4-(4-chlorophenyl)sulfanyl-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]butanamide
CID 112764499
N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(methylamino)propanamide
CID 79203822

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]carbamoylamino]phenyl]sulfanylpropanamide?
The IUPAC name of 3-[2-[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]carbamoylamino]phenyl]sulfanylpropanamide (CID 56557188) is 3-[2-[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]carbamoylamino]phenyl]sulfanylpropanamide.
What is the SMILES notation for 3-[2-[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]carbamoylamino]phenyl]sulfanylpropanamide?
The canonical SMILES for 3-[2-[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]carbamoylamino]phenyl]sulfanylpropanamide is COc1cccc(C(CNC(=O)Nc2ccccc2SCCC(N)=O)N(C)C)c1.
What is the InChIKey of 3-[2-[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]carbamoylamino]phenyl]sulfanylpropanamide?
The InChIKey is AXCLSIMBAGOYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3S/c1-25(2)18(15-7-6-8-16(13-15)28-3)14-23-21(27)24-17-9-4-5-10-19(17)29-12-11-20(22)26/h4-10,13,18H,11-12,14H2,1-3H3,(H2,22,26)(H2,23,24,27).
What are the key properties of 3-[2-[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]carbamoylamino]phenyl]sulfanylpropanamide?
3-[2-[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]carbamoylamino]phenyl]sulfanylpropanamide has a molecular weight of 416.55 g/mol, XLogP of 3.09, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]carbamoylamino]phenyl]sulfanylpropanamide is sourced from PubChem (CID 56557188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).