3-(3,4-dimethylphenyl)-1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]propan-1-one

C28H38N2O2 — CID 99983921

IUPAC3-(3,4-dimethylphenyl)-1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]propan-1-one
SMILESCc1ccc(CCC(=O)N2CCC(N3CCC[C@@H]3COCc3ccccc3)CC2)cc1C
InChIInChI=1S/C28H38N2O2/c1-22-10-11-24(19-23(22)2)12-13-28(31)29-17-14-26(15-18-29)30-16-6-9-27(30)21-32-20-25-7-4-3-5-8-25/h3-5,7-8,10-11,19,26-27H,6,9,12-18,20-21H2,1-2H3/t27-/m1/s1
InChIKeyOTVATHQPZDBSTP-HHHXNRCGSA-N
MW434.62 g/mol
LogP4.91
Rot. Bonds8

About 3-(3,4-dimethylphenyl)-1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]propan-1-one

3-(3,4-dimethylphenyl)-1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]propan-1-one (PubChem CID 99983921) has the molecular formula C28H38N2O2 and a molecular weight of 434.62 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]propan-1-one
PubChem CID99983921
Molecular FormulaC28H38N2O2
Molecular Weight434.62 g/mol
Exact Mass434.29
IUPAC Name3-(3,4-dimethylphenyl)-1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]propan-1-one
SMILESCc1ccc(CCC(=O)N2CCC(N3CCC[C@@H]3COCc3ccccc3)CC2)cc1C
InChIInChI=1S/C28H38N2O2/c1-22-10-11-24(19-23(22)2)12-13-28(31)29-17-14-26(15-18-29)30-16-6-9-27(30)21-32-20-25-7-4-3-5-8-25/h3-5,7-8,10-11,19,26-27H,6,9,12-18,20-21H2,1-2H3/t27-/m1/s1
InChIKeyOTVATHQPZDBSTP-HHHXNRCGSA-N
XLogP4.91
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.62
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(3,4-dimethylphenyl)-1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]propan-1-one (CID 99983921) is 3-(3,4-dimethylphenyl)-1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3,4-dimethylphenyl)-1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]propan-1-one is Cc1ccc(CCC(=O)N2CCC(N3CCC[C@@H]3COCc3ccccc3)CC2)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)-1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]propan-1-one?
The InChIKey is OTVATHQPZDBSTP-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H38N2O2/c1-22-10-11-24(19-23(22)2)12-13-28(31)29-17-14-26(15-18-29)30-16-6-9-27(30)21-32-20-25-7-4-3-5-8-25/h3-5,7-8,10-11,19,26-27H,6,9,12-18,20-21H2,1-2H3/t27-/m1/s1.
What are the key properties of 3-(3,4-dimethylphenyl)-1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]propan-1-one?
3-(3,4-dimethylphenyl)-1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]propan-1-one has a molecular weight of 434.62 g/mol, XLogP of 4.91, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 99983921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).