2-acetamido-N-[(1R,2S,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclohexyl]-N-methylacetamide

C17H30N4O4 — CID 110128170

IUPAC2-acetamido-N-[(1R,2S,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclohexyl]-N-methylacetamide
SMILESCC(=O)NCC(=O)N(C)[C@@H]1CCC[C@@H](N2CCN(C(C)=O)CC2)[C@@H]1O
InChIInChI=1S/C17H30N4O4/c1-12(22)18-11-16(24)19(3)14-5-4-6-15(17(14)25)21-9-7-20(8-10-21)13(2)23/h14-15,17,25H,4-11H2,1-3H3,(H,18,22)/t14-,15-,17-/m1/s1
InChIKeyAVVFUKQDAXDUTH-BFYDXBDKSA-N
MW354.45 g/mol
LogP-0.97
Rot. Bonds4

About 2-acetamido-N-[(1R,2S,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclohexyl]-N-methylacetamide

2-acetamido-N-[(1R,2S,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclohexyl]-N-methylacetamide (PubChem CID 110128170) has the molecular formula C17H30N4O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is 2-acetamido-N-[(1R,2S,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclohexyl]-N-methylacetamide.

Molecular Properties

Compound Name2-acetamido-N-[(1R,2S,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclohexyl]-N-methylacetamide
PubChem CID110128170
Molecular FormulaC17H30N4O4
Molecular Weight354.45 g/mol
Exact Mass354.23
IUPAC Name2-acetamido-N-[(1R,2S,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclohexyl]-N-methylacetamide
SMILESCC(=O)NCC(=O)N(C)[C@@H]1CCC[C@@H](N2CCN(C(C)=O)CC2)[C@@H]1O
InChIInChI=1S/C17H30N4O4/c1-12(22)18-11-16(24)19(3)14-5-4-6-15(17(14)25)21-9-7-20(8-10-21)13(2)23/h14-15,17,25H,4-11H2,1-3H3,(H,18,22)/t14-,15-,17-/m1/s1
InChIKeyAVVFUKQDAXDUTH-BFYDXBDKSA-N
XLogP-0.97
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 5-0.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-acetamido-N-methyl-N-[(1S,2R)-2-methylsulfanylcyclopentyl]acetamide
CID 96519739
2-acetamido-N-[(1R,2S,3R)-3-(2-benzylanilino)-2-hydroxycyclohexyl]-N-methylacetamide
CID 155984604
2-acetamido-N-methyl-N-[(1R,2S)-2-[methyl-(1-methylpiperidin-4-yl)amino]cyclohexyl]acetamide
CID 97242943
N-[(1R,2R,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclohexyl]cyclopropanecarboxamide
CID 110128151
N-[(1R,2S,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclopentyl]-2-methoxy-N,2-dimethylpropanamide
CID 110127750
N-[[4-[4-[(1R,2R)-2-hydroxycyclopentyl]piperazine-1-carbonyl]phenyl]methyl]acetamide
CID 95759214
N-[(1R,2S,3R)-2-hydroxy-3-pyrrolidin-1-ylcyclopentyl]-N-methyl-2-(2-methylphenyl)acetamide
CID 110127428
N-[(1R,2S,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclopentyl]-3-(4-ethoxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide
CID 110164873
N-[(1R,2S,3R)-2-hydroxy-3-pyrrolidin-1-ylcyclohexyl]-N-methyl-3-(2-methylpyrazol-3-yl)propanamide
CID 110128017
N-[(1R,2S,3R)-2-hydroxy-3-morpholin-4-ylcyclohexyl]-N-methyl-3-thiophen-2-ylpropanamide
CID 110128109
N-methyl-2-phenyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide
CID 46878006
N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide
CID 59918965

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[(1R,2S,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclohexyl]-N-methylacetamide?
The IUPAC name of 2-acetamido-N-[(1R,2S,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclohexyl]-N-methylacetamide (CID 110128170) is 2-acetamido-N-[(1R,2S,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclohexyl]-N-methylacetamide.
What is the SMILES notation for 2-acetamido-N-[(1R,2S,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclohexyl]-N-methylacetamide?
The canonical SMILES for 2-acetamido-N-[(1R,2S,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclohexyl]-N-methylacetamide is CC(=O)NCC(=O)N(C)[C@@H]1CCC[C@@H](N2CCN(C(C)=O)CC2)[C@@H]1O.
What is the InChIKey of 2-acetamido-N-[(1R,2S,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclohexyl]-N-methylacetamide?
The InChIKey is AVVFUKQDAXDUTH-BFYDXBDKSA-N. The full InChI is InChI=1S/C17H30N4O4/c1-12(22)18-11-16(24)19(3)14-5-4-6-15(17(14)25)21-9-7-20(8-10-21)13(2)23/h14-15,17,25H,4-11H2,1-3H3,(H,18,22)/t14-,15-,17-/m1/s1.
What are the key properties of 2-acetamido-N-[(1R,2S,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclohexyl]-N-methylacetamide?
2-acetamido-N-[(1R,2S,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclohexyl]-N-methylacetamide has a molecular weight of 354.45 g/mol, XLogP of -0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-[(1R,2S,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclohexyl]-N-methylacetamide is sourced from PubChem (CID 110128170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).