1-[4-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one

C21H32N2O2 — CID 91778733

IUPAC1-[4-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
SMILESCc1ccc(CCC(=O)N2CCC(CO)(CN3CCCC3)CC2)cc1
InChIInChI=1S/C21H32N2O2/c1-18-4-6-19(7-5-18)8-9-20(25)23-14-10-21(17-24,11-15-23)16-22-12-2-3-13-22/h4-7,24H,2-3,8-17H2,1H3
InChIKeyQQWUBIIBGXRPHV-UHFFFAOYSA-N
MW344.50 g/mol
LogP2.62
Rot. Bonds6

About 1-[4-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one

1-[4-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one (PubChem CID 91778733) has the molecular formula C21H32N2O2 and a molecular weight of 344.50 g/mol. Its IUPAC name is 1-[4-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[4-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
PubChem CID91778733
Molecular FormulaC21H32N2O2
Molecular Weight344.50 g/mol
Exact Mass344.25
IUPAC Name1-[4-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
SMILESCc1ccc(CCC(=O)N2CCC(CO)(CN3CCCC3)CC2)cc1
InChIInChI=1S/C21H32N2O2/c1-18-4-6-19(7-5-18)8-9-20(25)23-14-10-21(17-24,11-15-23)16-22-12-2-3-13-22/h4-7,24H,2-3,8-17H2,1H3
InChIKeyQQWUBIIBGXRPHV-UHFFFAOYSA-N
XLogP2.62
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[4-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one with MolForge

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Related Compounds

3-(4-methylphenyl)-1-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]propan-1-one
CID 108536889
1-(4-hydroxy-4-methylazepan-1-yl)-3-(4-methylphenyl)propan-1-one
CID 107406662
1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one
CID 108547860
1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 56892056
3-amino-1-[3-(4-methylphenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 107323346
1-[4-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-naphthalen-2-ylethanone
CID 91792475
1-[4-ethyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 142168006
1-(4-methylphenyl)-4-[4-[3-(4-methylphenyl)propanoyl]-1,4-diazepan-1-yl]butane-1,4-dione
CID 108546073
1-[3,3-bis(hydroxymethyl)pyrrolidin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one
CID 155954520
1-[4-(hydroxymethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 54878914
1-[4-(4-methylbenzoyl)piperazin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 39571083
1-(4-benzoylpiperazin-1-yl)-3-(4-methylphenyl)propan-1-one
CID 18121411

Frequently Asked Questions

What is the IUPAC name of 1-[4-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one?
The IUPAC name of 1-[4-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one (CID 91778733) is 1-[4-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one.
What is the SMILES notation for 1-[4-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one?
The canonical SMILES for 1-[4-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one is Cc1ccc(CCC(=O)N2CCC(CO)(CN3CCCC3)CC2)cc1.
What is the InChIKey of 1-[4-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one?
The InChIKey is QQWUBIIBGXRPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O2/c1-18-4-6-19(7-5-18)8-9-20(25)23-14-10-21(17-24,11-15-23)16-22-12-2-3-13-22/h4-7,24H,2-3,8-17H2,1H3.
What are the key properties of 1-[4-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one?
1-[4-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one has a molecular weight of 344.50 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one is sourced from PubChem (CID 91778733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).