2-[2-[[cyclohexyl(methyl)amino]methyl]anilino]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide

C22H35N3O3S — CID 96520981

IUPAC2-[2-[[cyclohexyl(methyl)amino]methyl]anilino]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
SMILESCCN(C(=O)CNc1ccccc1CN(C)C1CCCCC1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C22H35N3O3S/c1-3-25(20-13-14-29(27,28)17-20)22(26)15-23-21-12-8-7-9-18(21)16-24(2)19-10-5-4-6-11-19/h7-9,12,19-20,23H,3-6,10-11,13-17H2,1-2H3/t20-/m1/s1
InChIKeyKFQXMIMGIUFXQV-HXUWFJFHSA-N
MW421.61 g/mol
LogP2.90
Rot. Bonds8

About 2-[2-[[cyclohexyl(methyl)amino]methyl]anilino]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide

2-[2-[[cyclohexyl(methyl)amino]methyl]anilino]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide (PubChem CID 96520981) has the molecular formula C22H35N3O3S and a molecular weight of 421.61 g/mol. Its IUPAC name is 2-[2-[[cyclohexyl(methyl)amino]methyl]anilino]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[2-[[cyclohexyl(methyl)amino]methyl]anilino]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
PubChem CID96520981
Molecular FormulaC22H35N3O3S
Molecular Weight421.61 g/mol
Exact Mass421.24
IUPAC Name2-[2-[[cyclohexyl(methyl)amino]methyl]anilino]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
SMILESCCN(C(=O)CNc1ccccc1CN(C)C1CCCCC1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C22H35N3O3S/c1-3-25(20-13-14-29(27,28)17-20)22(26)15-23-21-12-8-7-9-18(21)16-24(2)19-10-5-4-6-11-19/h7-9,12,19-20,23H,3-6,10-11,13-17H2,1-2H3/t20-/m1/s1
InChIKeyKFQXMIMGIUFXQV-HXUWFJFHSA-N
XLogP2.90
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.61
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-[[cyclohexyl(methyl)amino]methyl]anilino]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide with MolForge

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[2-(trifluoromethyl)anilino]acetamide
CID 109003538
methyl 2-[[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]amino]benzoate
CID 109003544
2-(2-benzylanilino)-N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 42919595
N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-methylpropanediamide
CID 108946063
N-cyclohexyl-N-ethyl-2-(2-methoxyanilino)acetamide
CID 78782325
2-[2-[[cyclohexyl(methyl)amino]methyl]anilino]-N-(2-methylbutan-2-yl)acetamide
CID 32901720
2-[2-[[cyclohexyl(methyl)amino]methyl]anilino]-N-(cyclopropylcarbamoyl)acetamide
CID 55365381
2-[2-[[cyclohexyl(methyl)amino]methyl]anilino]-N-(cyclopropylmethyl)acetamide
CID 78842111
2-[(2-bromophenyl)methyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 26011510
2-[[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]amino]-N-methylbenzamide
CID 55435805
2-[(2,2-dimethyl-1-phenylpropyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 60568322
2-(3-acetylanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 78821733

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[cyclohexyl(methyl)amino]methyl]anilino]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide?
The IUPAC name of 2-[2-[[cyclohexyl(methyl)amino]methyl]anilino]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide (CID 96520981) is 2-[2-[[cyclohexyl(methyl)amino]methyl]anilino]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide.
What is the SMILES notation for 2-[2-[[cyclohexyl(methyl)amino]methyl]anilino]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide?
The canonical SMILES for 2-[2-[[cyclohexyl(methyl)amino]methyl]anilino]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide is CCN(C(=O)CNc1ccccc1CN(C)C1CCCCC1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-[2-[[cyclohexyl(methyl)amino]methyl]anilino]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide?
The InChIKey is KFQXMIMGIUFXQV-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H35N3O3S/c1-3-25(20-13-14-29(27,28)17-20)22(26)15-23-21-12-8-7-9-18(21)16-24(2)19-10-5-4-6-11-19/h7-9,12,19-20,23H,3-6,10-11,13-17H2,1-2H3/t20-/m1/s1.
What are the key properties of 2-[2-[[cyclohexyl(methyl)amino]methyl]anilino]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide?
2-[2-[[cyclohexyl(methyl)amino]methyl]anilino]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide has a molecular weight of 421.61 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[cyclohexyl(methyl)amino]methyl]anilino]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide is sourced from PubChem (CID 96520981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).