1-[3,5-dimethyl-4-[3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl]-1H-pyrrol-2-yl]ethanone

C23H31N3O2 — CID 45199506

IUPAC1-[3,5-dimethyl-4-[3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl]-1H-pyrrol-2-yl]ethanone
SMILESCC(=O)c1[nH]c(C)c(C(=O)N2CCCC(N(C)CCc3ccccc3)C2)c1C
InChIInChI=1S/C23H31N3O2/c1-16-21(17(2)24-22(16)18(3)27)23(28)26-13-8-11-20(15-26)25(4)14-12-19-9-6-5-7-10-19/h5-7,9-10,20,24H,8,11-15H2,1-4H3
InChIKeyRTIPYGKGQIMILT-UHFFFAOYSA-N
MW381.52 g/mol
LogP3.61
Rot. Bonds6

About 1-[3,5-dimethyl-4-[3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl]-1H-pyrrol-2-yl]ethanone

1-[3,5-dimethyl-4-[3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl]-1H-pyrrol-2-yl]ethanone (PubChem CID 45199506) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is 1-[3,5-dimethyl-4-[3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl]-1H-pyrrol-2-yl]ethanone.

Molecular Properties

Compound Name1-[3,5-dimethyl-4-[3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl]-1H-pyrrol-2-yl]ethanone
PubChem CID45199506
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC Name1-[3,5-dimethyl-4-[3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl]-1H-pyrrol-2-yl]ethanone
SMILESCC(=O)c1[nH]c(C)c(C(=O)N2CCCC(N(C)CCc3ccccc3)C2)c1C
InChIInChI=1S/C23H31N3O2/c1-16-21(17(2)24-22(16)18(3)27)23(28)26-13-8-11-20(15-26)25(4)14-12-19-9-6-5-7-10-19/h5-7,9-10,20,24H,8,11-15H2,1-4H3
InChIKeyRTIPYGKGQIMILT-UHFFFAOYSA-N
XLogP3.61
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3,5-dimethyl-4-[(3S)-3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl]-1H-pyrrol-2-yl]ethanone
CID 25279549
1-[3-[methyl(2-phenylethyl)amino]piperidin-1-yl]-2-methylsulfanylethanone
CID 45175382
[(3R)-3-[methyl(2-phenylethyl)amino]piperidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone
CID 25455767
1-[3,5-dimethyl-4-[(3S)-3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]-1H-pyrrol-2-yl]ethanone
CID 42532943
N-[5-[(3S)-3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl]-1,3-thiazol-2-yl]acetamide
CID 95713956
isoquinolin-1-yl-[(3S)-3-[methyl(2-phenylethyl)amino]piperidin-1-yl]methanone
CID 25296938
2-methyl-6-[3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl]pyridazin-3-one
CID 56705502
1-[3-[methyl(2-phenylethyl)amino]piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone
CID 45202124
(3S)-3-[methyl(2-phenylethyl)amino]-N-(3-methylsulfanylphenyl)piperidine-1-carboxamide
CID 42456207
2-(1H-benzimidazol-2-yl)-1-[3-[methyl(2-phenylethyl)amino]piperidin-1-yl]propan-1-one
CID 175919796
[(3R)-3-[methyl(2-phenylethyl)amino]piperidin-1-yl]-[4-(tetrazol-1-ylmethyl)phenyl]methanone
CID 25306950
methyl 2-[[(3R)-3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl]amino]benzoate
CID 25460964

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dimethyl-4-[3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl]-1H-pyrrol-2-yl]ethanone?
The IUPAC name of 1-[3,5-dimethyl-4-[3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl]-1H-pyrrol-2-yl]ethanone (CID 45199506) is 1-[3,5-dimethyl-4-[3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl]-1H-pyrrol-2-yl]ethanone.
What is the SMILES notation for 1-[3,5-dimethyl-4-[3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl]-1H-pyrrol-2-yl]ethanone?
The canonical SMILES for 1-[3,5-dimethyl-4-[3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl]-1H-pyrrol-2-yl]ethanone is CC(=O)c1[nH]c(C)c(C(=O)N2CCCC(N(C)CCc3ccccc3)C2)c1C.
What is the InChIKey of 1-[3,5-dimethyl-4-[3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl]-1H-pyrrol-2-yl]ethanone?
The InChIKey is RTIPYGKGQIMILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2/c1-16-21(17(2)24-22(16)18(3)27)23(28)26-13-8-11-20(15-26)25(4)14-12-19-9-6-5-7-10-19/h5-7,9-10,20,24H,8,11-15H2,1-4H3.
What are the key properties of 1-[3,5-dimethyl-4-[3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl]-1H-pyrrol-2-yl]ethanone?
1-[3,5-dimethyl-4-[3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl]-1H-pyrrol-2-yl]ethanone has a molecular weight of 381.52 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dimethyl-4-[3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl]-1H-pyrrol-2-yl]ethanone is sourced from PubChem (CID 45199506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).