2-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone

C18H28N2O — CID 63684187

IUPAC2-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CN(C)CC2CC3CCC2C3)c(C)n1C
InChIInChI=1S/C18H28N2O/c1-12-7-17(13(2)20(12)4)18(21)11-19(3)10-16-9-14-5-6-15(16)8-14/h7,14-16H,5-6,8-11H2,1-4H3
InChIKeyPGJCIQGSLFNIFT-UHFFFAOYSA-N
MW288.44 g/mol
LogP3.19
Rot. Bonds5

About 2-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone

2-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone (PubChem CID 63684187) has the molecular formula C18H28N2O and a molecular weight of 288.44 g/mol. Its IUPAC name is 2-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
PubChem CID63684187
Molecular FormulaC18H28N2O
Molecular Weight288.44 g/mol
Exact Mass288.22
IUPAC Name2-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CN(C)CC2CC3CCC2C3)c(C)n1C
InChIInChI=1S/C18H28N2O/c1-12-7-17(13(2)20(12)4)18(21)11-19(3)10-16-9-14-5-6-15(16)8-14/h7,14-16H,5-6,8-11H2,1-4H3
InChIKeyPGJCIQGSLFNIFT-UHFFFAOYSA-N
XLogP3.19
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[methyl(oxolan-2-ylmethyl)amino]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 61432107
2-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-1-(4-fluorophenyl)ethanone
CID 63682994
2-[methyl(piperidin-4-yl)amino]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 62029794
2-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-1-piperazin-1-ylethanone
CID 55226684
3-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-1-(2-chlorophenyl)propan-1-one
CID 63681519
2-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-N-(2-hydroxyethyl)acetamide
CID 63683013
N-(3-aminopropyl)-2-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-N-methylacetamide
CID 55233822
N-[[5-(aminomethyl)furan-2-yl]methyl]-1-(2-bicyclo[2.2.1]heptanyl)-N-methylmethanamine
CID 63681873
2-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-5-methylbenzoic acid
CID 63682509
2-[cyclopentyl(2-hydroxyethyl)amino]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 62037838
methyl 3-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]propanoate
CID 63684175
[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl-trifluoroboranuide
CID 63685558

Frequently Asked Questions

What is the IUPAC name of 2-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The IUPAC name of 2-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone (CID 63684187) is 2-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone is Cc1cc(C(=O)CN(C)CC2CC3CCC2C3)c(C)n1C.
What is the InChIKey of 2-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The InChIKey is PGJCIQGSLFNIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O/c1-12-7-17(13(2)20(12)4)18(21)11-19(3)10-16-9-14-5-6-15(16)8-14/h7,14-16H,5-6,8-11H2,1-4H3.
What are the key properties of 2-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
2-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone has a molecular weight of 288.44 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone is sourced from PubChem (CID 63684187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).