2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]acetamide

C21H32ClN3O2 — CID 11933395

IUPAC2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]acetamide
SMILESCCN(CC(=O)Nc1cc(Cl)ccc1C)CC(=O)N[C@H]1CCC[C@H](C)[C@@H]1C
InChIInChI=1S/C21H32ClN3O2/c1-5-25(12-20(26)23-18-8-6-7-14(2)16(18)4)13-21(27)24-19-11-17(22)10-9-15(19)3/h9-11,14,16,18H,5-8,12-13H2,1-4H3,(H,23,26)(H,24,27)/t14-,16-,18-/m0/s1
InChIKeyWEVIBHNVHIXFEO-ZVZYQTTQSA-N
MW393.96 g/mol
LogP3.85
Rot. Bonds7

About 2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]acetamide

2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]acetamide (PubChem CID 11933395) has the molecular formula C21H32ClN3O2 and a molecular weight of 393.96 g/mol. Its IUPAC name is 2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]acetamide.

Molecular Properties

Compound Name2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]acetamide
PubChem CID11933395
Molecular FormulaC21H32ClN3O2
Molecular Weight393.96 g/mol
Exact Mass393.22
IUPAC Name2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]acetamide
SMILESCCN(CC(=O)Nc1cc(Cl)ccc1C)CC(=O)N[C@H]1CCC[C@H](C)[C@@H]1C
InChIInChI=1S/C21H32ClN3O2/c1-5-25(12-20(26)23-18-8-6-7-14(2)16(18)4)13-21(27)24-19-11-17(22)10-9-15(19)3/h9-11,14,16,18H,5-8,12-13H2,1-4H3,(H,23,26)(H,24,27)/t14-,16-,18-/m0/s1
InChIKeyWEVIBHNVHIXFEO-ZVZYQTTQSA-N
XLogP3.85
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.96
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(5-chloro-2-methylanilino)-2-oxoethyl]-[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-ethylazanium
CID 11933392
2-[[2-(2,6-dichloroanilino)-2-oxoethyl]-ethylamino]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 129419826
N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-[ethyl-[2-(2-methoxyanilino)-2-oxoethyl]amino]acetamide
CID 11928144
2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-N-(2,4-dimethylphenyl)acetamide
CID 8780400
2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11935793
N-(4-chloro-2,5-dimethoxyphenyl)-2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]acetamide
CID 24565573
N-(5-chloro-2-methylphenyl)-2-[ethyl(3-hydroxypropyl)amino]acetamide
CID 115573461
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]acetamide
CID 24565572
2-[(4-chlorophenyl)methyl-methylamino]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]acetamide
CID 11929339
2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-(cyclopropylmethyl)amino]acetic acid
CID 43656682
2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 18135124
2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-N-(3-fluorophenyl)acetamide
CID 8780475

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]acetamide?
The IUPAC name of 2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]acetamide (CID 11933395) is 2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]acetamide.
What is the SMILES notation for 2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]acetamide?
The canonical SMILES for 2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]acetamide is CCN(CC(=O)Nc1cc(Cl)ccc1C)CC(=O)N[C@H]1CCC[C@H](C)[C@@H]1C.
What is the InChIKey of 2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]acetamide?
The InChIKey is WEVIBHNVHIXFEO-ZVZYQTTQSA-N. The full InChI is InChI=1S/C21H32ClN3O2/c1-5-25(12-20(26)23-18-8-6-7-14(2)16(18)4)13-21(27)24-19-11-17(22)10-9-15(19)3/h9-11,14,16,18H,5-8,12-13H2,1-4H3,(H,23,26)(H,24,27)/t14-,16-,18-/m0/s1.
What are the key properties of 2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]acetamide?
2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]acetamide has a molecular weight of 393.96 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]acetamide is sourced from PubChem (CID 11933395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).