[3-[2-[[4-(dimethylamino)-4-phenylpiperidin-1-yl]methyl]phenoxy]-3-phenylpropyl] N-methylcarbamate

C31H39N3O3 — CID 138687799

IUPAC[3-[2-[[4-(dimethylamino)-4-phenylpiperidin-1-yl]methyl]phenoxy]-3-phenylpropyl] N-methylcarbamate
SMILESCNC(=O)OCCC(Oc1ccccc1CN1CCC(c2ccccc2)(N(C)C)CC1)c1ccccc1
InChIInChI=1S/C31H39N3O3/c1-32-30(35)36-23-18-29(25-12-6-4-7-13-25)37-28-17-11-10-14-26(28)24-34-21-19-31(20-22-34,33(2)3)27-15-8-5-9-16-27/h4-17,29H,18-24H2,1-3H3,(H,32,35)
InChIKeyFBWIZLBEKRBUBO-UHFFFAOYSA-N
MW501.67 g/mol
LogP5.61
Rot. Bonds10

About [3-[2-[[4-(dimethylamino)-4-phenylpiperidin-1-yl]methyl]phenoxy]-3-phenylpropyl] N-methylcarbamate

[3-[2-[[4-(dimethylamino)-4-phenylpiperidin-1-yl]methyl]phenoxy]-3-phenylpropyl] N-methylcarbamate (PubChem CID 138687799) has the molecular formula C31H39N3O3 and a molecular weight of 501.67 g/mol. Its IUPAC name is [3-[2-[[4-(dimethylamino)-4-phenylpiperidin-1-yl]methyl]phenoxy]-3-phenylpropyl] N-methylcarbamate.

Molecular Properties

Compound Name[3-[2-[[4-(dimethylamino)-4-phenylpiperidin-1-yl]methyl]phenoxy]-3-phenylpropyl] N-methylcarbamate
PubChem CID138687799
Molecular FormulaC31H39N3O3
Molecular Weight501.67 g/mol
Exact Mass501.30
IUPAC Name[3-[2-[[4-(dimethylamino)-4-phenylpiperidin-1-yl]methyl]phenoxy]-3-phenylpropyl] N-methylcarbamate
SMILESCNC(=O)OCCC(Oc1ccccc1CN1CCC(c2ccccc2)(N(C)C)CC1)c1ccccc1
InChIInChI=1S/C31H39N3O3/c1-32-30(35)36-23-18-29(25-12-6-4-7-13-25)37-28-17-11-10-14-26(28)24-34-21-19-31(20-22-34,33(2)3)27-15-8-5-9-16-27/h4-17,29H,18-24H2,1-3H3,(H,32,35)
InChIKeyFBWIZLBEKRBUBO-UHFFFAOYSA-N
XLogP5.61
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.67
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[2-[[4-(dimethylamino)-4-phenylpiperidin-1-yl]methyl]phenoxy]-3-phenylpropyl] N-methylcarbamate?
The IUPAC name of [3-[2-[[4-(dimethylamino)-4-phenylpiperidin-1-yl]methyl]phenoxy]-3-phenylpropyl] N-methylcarbamate (CID 138687799) is [3-[2-[[4-(dimethylamino)-4-phenylpiperidin-1-yl]methyl]phenoxy]-3-phenylpropyl] N-methylcarbamate.
What is the SMILES notation for [3-[2-[[4-(dimethylamino)-4-phenylpiperidin-1-yl]methyl]phenoxy]-3-phenylpropyl] N-methylcarbamate?
The canonical SMILES for [3-[2-[[4-(dimethylamino)-4-phenylpiperidin-1-yl]methyl]phenoxy]-3-phenylpropyl] N-methylcarbamate is CNC(=O)OCCC(Oc1ccccc1CN1CCC(c2ccccc2)(N(C)C)CC1)c1ccccc1.
What is the InChIKey of [3-[2-[[4-(dimethylamino)-4-phenylpiperidin-1-yl]methyl]phenoxy]-3-phenylpropyl] N-methylcarbamate?
The InChIKey is FBWIZLBEKRBUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O3/c1-32-30(35)36-23-18-29(25-12-6-4-7-13-25)37-28-17-11-10-14-26(28)24-34-21-19-31(20-22-34,33(2)3)27-15-8-5-9-16-27/h4-17,29H,18-24H2,1-3H3,(H,32,35).
What are the key properties of [3-[2-[[4-(dimethylamino)-4-phenylpiperidin-1-yl]methyl]phenoxy]-3-phenylpropyl] N-methylcarbamate?
[3-[2-[[4-(dimethylamino)-4-phenylpiperidin-1-yl]methyl]phenoxy]-3-phenylpropyl] N-methylcarbamate has a molecular weight of 501.67 g/mol, XLogP of 5.61, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[[4-(dimethylamino)-4-phenylpiperidin-1-yl]methyl]phenoxy]-3-phenylpropyl] N-methylcarbamate is sourced from PubChem (CID 138687799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).