2-(3,4-dimethylphenyl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone

C20H30N2O — CID 14810979

IUPAC2-(3,4-dimethylphenyl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
SMILESCc1ccc(CC(=O)N2CCCCC2CN2CCCC2)cc1C
InChIInChI=1S/C20H30N2O/c1-16-8-9-18(13-17(16)2)14-20(23)22-12-4-3-7-19(22)15-21-10-5-6-11-21/h8-9,13,19H,3-7,10-12,14-15H2,1-2H3
InChIKeyXDPGWBBLNRCBBD-UHFFFAOYSA-N
MW314.47 g/mol
LogP3.32
Rot. Bonds4

About 2-(3,4-dimethylphenyl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone

2-(3,4-dimethylphenyl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone (PubChem CID 14810979) has the molecular formula C20H30N2O and a molecular weight of 314.47 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
PubChem CID14810979
Molecular FormulaC20H30N2O
Molecular Weight314.47 g/mol
Exact Mass314.24
IUPAC Name2-(3,4-dimethylphenyl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
SMILESCc1ccc(CC(=O)N2CCCCC2CN2CCCC2)cc1C
InChIInChI=1S/C20H30N2O/c1-16-8-9-18(13-17(16)2)14-20(23)22-12-4-3-7-19(22)15-21-10-5-6-11-21/h8-9,13,19H,3-7,10-12,14-15H2,1-2H3
InChIKeyXDPGWBBLNRCBBD-UHFFFAOYSA-N
XLogP3.32
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Brl-52656
CID 9865223
1,5-Dimethyl-3,3-diphenylpyrrolidin-2-one
CID 207584
1-(2-(S)-Amino-3-biphenyl-4-YL-propionyl)-pyrrolidine-2-(S)-carbonitrile
CID 5459374
1-(4-Ethylpiperazin-1-yl)-2-phenylethanone
CID 3328378
(4-Propan-2-ylpiperazin-1-yl)-[4-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 10452850
1-[(4-Trifluoromethylphenyl)acetyl]-2-(1-pyrrolidinylmethyl)piperidine
CID 14810960
1-(4-Ethylpiperazin-1-yl)-2-(4-methylphenyl)ethanone
CID 4438911
2-(3-Methylphenyl)-1-pyrrolidin-1-ylethanone
CID 6465185
2-(3-methylphenyl)-N-[2-(1-piperidinyl)ethyl]acetamide
CID 6465738
(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(2-methylphenyl)phenyl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895821
(2S)-2-amino-3-(4-phenylphenyl)-1-(pyrrolidin-1-yl)propan-1-one
CID 23645380
1-((S)-2-Pyrrolidin-1-ylmethyl-piperidin-1-yl)-2-(5,6,7,8-tetrahydro-naphthalen-2-yl)-ethanone
CID 9997379

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(3,4-dimethylphenyl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone (CID 14810979) is 2-(3,4-dimethylphenyl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-dimethylphenyl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(3,4-dimethylphenyl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone is Cc1ccc(CC(=O)N2CCCCC2CN2CCCC2)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenyl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone?
The InChIKey is XDPGWBBLNRCBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O/c1-16-8-9-18(13-17(16)2)14-20(23)22-12-4-3-7-19(22)15-21-10-5-6-11-21/h8-9,13,19H,3-7,10-12,14-15H2,1-2H3.
What are the key properties of 2-(3,4-dimethylphenyl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone?
2-(3,4-dimethylphenyl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone has a molecular weight of 314.47 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 14810979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).