2-[[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide

C21H29N3O2S — CID 8558963

IUPAC2-[[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide
SMILESCSc1ccccc1NC(=O)CN(C)CC(=O)N(C1=CCCCC1)C1CC1
InChIInChI=1S/C21H29N3O2S/c1-23(14-20(25)22-18-10-6-7-11-19(18)27-2)15-21(26)24(17-12-13-17)16-8-4-3-5-9-16/h6-8,10-11,17H,3-5,9,12-15H2,1-2H3,(H,22,25)
InChIKeyCFECRCGYGHNTHY-UHFFFAOYSA-N
MW387.55 g/mol
LogP3.73
Rot. Bonds8

About 2-[[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide

2-[[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide (PubChem CID 8558963) has the molecular formula C21H29N3O2S and a molecular weight of 387.55 g/mol. Its IUPAC name is 2-[[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide
PubChem CID8558963
Molecular FormulaC21H29N3O2S
Molecular Weight387.55 g/mol
Exact Mass387.20
IUPAC Name2-[[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide
SMILESCSc1ccccc1NC(=O)CN(C)CC(=O)N(C1=CCCCC1)C1CC1
InChIInChI=1S/C21H29N3O2S/c1-23(14-20(25)22-18-10-6-7-11-19(18)27-2)15-21(26)24(17-12-13-17)16-8-4-3-5-9-16/h6-8,10-11,17H,3-5,9,12-15H2,1-2H3,(H,22,25)
InChIKeyCFECRCGYGHNTHY-UHFFFAOYSA-N
XLogP3.73
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[methyl-[2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]amino]-N-(2-methylsulfanylphenyl)acetamide
CID 9348085
2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-N-(2-methylsulfanylphenyl)acetamide
CID 9049169
N-(4-acetamidophenyl)-2-[[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]-ethylamino]acetamide
CID 8791474
[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
CID 8710063
N-(2-chlorophenyl)-2-[4-[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 8718999
2-[cyclopropyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetic acid
CID 60833392
2-[methyl-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]amino]-N-(2-methylsulfanylphenyl)acetamide
CID 86906760
N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 75805478
2-[methyl(piperidin-3-ylmethyl)amino]-N-(2-methylsulfanylphenyl)acetamide;hydrochloride
CID 119929541
2-[(4-chlorophenyl)methyl-methylamino]-N-(2-methylsulfanylphenyl)acetamide
CID 2698816
N-(2-fluorophenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide;oxalic acid
CID 15945240
2-[[2-[benzyl(methyl)amino]acetyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide
CID 51223505

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-[[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide (CID 8558963) is 2-[[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-[[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-[[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide is CSc1ccccc1NC(=O)CN(C)CC(=O)N(C1=CCCCC1)C1CC1.
What is the InChIKey of 2-[[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide?
The InChIKey is CFECRCGYGHNTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2S/c1-23(14-20(25)22-18-10-6-7-11-19(18)27-2)15-21(26)24(17-12-13-17)16-8-4-3-5-9-16/h6-8,10-11,17H,3-5,9,12-15H2,1-2H3,(H,22,25).
What are the key properties of 2-[[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide?
2-[[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide has a molecular weight of 387.55 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 8558963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).