[2-(cyclohexylmethylamino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

C18H26N2O4 — CID 2597771

IUPAC[2-(cyclohexylmethylamino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)OCC(=O)NCC2CCCCC2)c1C
InChIInChI=1S/C18H26N2O4/c1-11-16(13(3)21)12(2)20-17(11)18(23)24-10-15(22)19-9-14-7-5-4-6-8-14/h14,20H,4-10H2,1-3H3,(H,19,22)
InChIKeyRNUPWCPBTRKRHX-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.69
Rot. Bonds6

About [2-(cyclohexylmethylamino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

[2-(cyclohexylmethylamino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 2597771) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is [2-(cyclohexylmethylamino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-(cyclohexylmethylamino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID2597771
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name[2-(cyclohexylmethylamino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)OCC(=O)NCC2CCCCC2)c1C
InChIInChI=1S/C18H26N2O4/c1-11-16(13(3)21)12(2)20-17(11)18(23)24-10-15(22)19-9-14-7-5-4-6-8-14/h14,20H,4-10H2,1-3H3,(H,19,22)
InChIKeyRNUPWCPBTRKRHX-UHFFFAOYSA-N
XLogP2.69
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2597843
[2-(methylamino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2120212
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7277413
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2699595
[2-oxo-2-(propylcarbamoylamino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3908595
[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 8579335
[2-oxo-2-(pentan-2-ylamino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3502180
4-O-methyl 2-O-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7557790
4-O-methyl 2-O-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7557788
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2103716
[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2597849
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 4-cyclohexylbutanoate
CID 7554789

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylmethylamino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-(cyclohexylmethylamino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 2597771) is [2-(cyclohexylmethylamino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-(cyclohexylmethylamino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-(cyclohexylmethylamino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)NCC2CCCCC2)c1C.
What is the InChIKey of [2-(cyclohexylmethylamino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is RNUPWCPBTRKRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-11-16(13(3)21)12(2)20-17(11)18(23)24-10-15(22)19-9-14-7-5-4-6-8-14/h14,20H,4-10H2,1-3H3,(H,19,22).
What are the key properties of [2-(cyclohexylmethylamino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
[2-(cyclohexylmethylamino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 334.42 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylmethylamino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 2597771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).