[1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]methanol

C21H34N2O2 — CID 91787374

IUPAC[1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]methanol
SMILESCOc1ccc(CN2CCC(CO)(CN3CCCC3)CC2)c(C)c1C
InChIInChI=1S/C21H34N2O2/c1-17-18(2)20(25-3)7-6-19(17)14-22-12-8-21(16-24,9-13-22)15-23-10-4-5-11-23/h6-7,24H,4-5,8-16H2,1-3H3
InChIKeyKIFQCBRROQPHNC-UHFFFAOYSA-N
MW346.51 g/mol
LogP2.98
Rot. Bonds6

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

[1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]methanol (PubChem CID 91787374) has the molecular formula C21H34N2O2 and a molecular weight of 346.51 g/mol. Its IUPAC name is [1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]methanol
PubChem CID91787374
Molecular FormulaC21H34N2O2
Molecular Weight346.51 g/mol
Exact Mass346.26
IUPAC Name[1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]methanol
SMILESCOc1ccc(CN2CCC(CO)(CN3CCCC3)CC2)c(C)c1C
InChIInChI=1S/C21H34N2O2/c1-17-18(2)20(25-3)7-6-19(17)14-22-12-8-21(16-24,9-13-22)15-23-10-4-5-11-23/h6-7,24H,4-5,8-16H2,1-3H3
InChIKeyKIFQCBRROQPHNC-UHFFFAOYSA-N
XLogP2.98
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.51
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]methanol?
The IUPAC name of [1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]methanol (CID 91787374) is [1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]methanol.
What is the SMILES notation for [1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]methanol?
The canonical SMILES for [1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]methanol is COc1ccc(CN2CCC(CO)(CN3CCCC3)CC2)c(C)c1C.
What is the InChIKey of [1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]methanol?
The InChIKey is KIFQCBRROQPHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O2/c1-17-18(2)20(25-3)7-6-19(17)14-22-12-8-21(16-24,9-13-22)15-23-10-4-5-11-23/h6-7,24H,4-5,8-16H2,1-3H3.
What are the key properties of [1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]methanol?
[1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]methanol has a molecular weight of 346.51 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]methanol is sourced from PubChem (CID 91787374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).