[3-[3-[2-[4-(4-ethyl-2,2-dimethyloxan-4-yl)piperazin-1-yl]ethyl]phenoxy]-3-phenylpropyl] N-methylcarbamate

C32H47N3O4 — CID 138560456

IUPAC[3-[3-[2-[4-(4-ethyl-2,2-dimethyloxan-4-yl)piperazin-1-yl]ethyl]phenoxy]-3-phenylpropyl] N-methylcarbamate
SMILESCCC1(N2CCN(CCc3cccc(OC(CCOC(=O)NC)c4ccccc4)c3)CC2)CCOC(C)(C)C1
InChIInChI=1S/C32H47N3O4/c1-5-32(16-23-38-31(2,3)25-32)35-20-18-34(19-21-35)17-14-26-10-9-13-28(24-26)39-29(15-22-37-30(36)33-4)27-11-7-6-8-12-27/h6-13,24,29H,5,14-23,25H2,1-4H3,(H,33,36)
InChIKeyUITRQSFZXNKVQG-UHFFFAOYSA-N
MW537.75 g/mol
LogP5.45
Rot. Bonds11

About [3-[3-[2-[4-(4-ethyl-2,2-dimethyloxan-4-yl)piperazin-1-yl]ethyl]phenoxy]-3-phenylpropyl] N-methylcarbamate

[3-[3-[2-[4-(4-ethyl-2,2-dimethyloxan-4-yl)piperazin-1-yl]ethyl]phenoxy]-3-phenylpropyl] N-methylcarbamate (PubChem CID 138560456) has the molecular formula C32H47N3O4 and a molecular weight of 537.75 g/mol. Its IUPAC name is [3-[3-[2-[4-(4-ethyl-2,2-dimethyloxan-4-yl)piperazin-1-yl]ethyl]phenoxy]-3-phenylpropyl] N-methylcarbamate.

Molecular Properties

Compound Name[3-[3-[2-[4-(4-ethyl-2,2-dimethyloxan-4-yl)piperazin-1-yl]ethyl]phenoxy]-3-phenylpropyl] N-methylcarbamate
PubChem CID138560456
Molecular FormulaC32H47N3O4
Molecular Weight537.75 g/mol
Exact Mass537.36
IUPAC Name[3-[3-[2-[4-(4-ethyl-2,2-dimethyloxan-4-yl)piperazin-1-yl]ethyl]phenoxy]-3-phenylpropyl] N-methylcarbamate
SMILESCCC1(N2CCN(CCc3cccc(OC(CCOC(=O)NC)c4ccccc4)c3)CC2)CCOC(C)(C)C1
InChIInChI=1S/C32H47N3O4/c1-5-32(16-23-38-31(2,3)25-32)35-20-18-34(19-21-35)17-14-26-10-9-13-28(24-26)39-29(15-22-37-30(36)33-4)27-11-7-6-8-12-27/h6-13,24,29H,5,14-23,25H2,1-4H3,(H,33,36)
InChIKeyUITRQSFZXNKVQG-UHFFFAOYSA-N
XLogP5.45
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.75
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [3-[3-[2-[4-(4-ethyl-2,2-dimethyloxan-4-yl)piperazin-1-yl]ethyl]phenoxy]-3-phenylpropyl] N-methylcarbamate with MolForge

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Related Compounds

[3-[3-(2-hydroxyethyl)phenoxy]-3-phenylpropyl] N-methylcarbamate
CID 138560407
(3R)-3-[[3-[[4-[(4S)-4-ethyl-2,2-dimethyloxan-4-yl]piperazin-1-yl]methyl]phenyl]methoxy]-N-methyl-3-phenylpropan-1-amine
CID 138581203
[(4S)-2,2-dimethyl-4-[4-[[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]piperazin-1-yl]oxan-4-yl]-pyridin-2-ylmethanone
CID 138560415
[3-[2-[[4-(dimethylamino)-4-phenylpiperidin-1-yl]methyl]phenoxy]-3-phenylpropyl] N-methylcarbamate
CID 138687799
4-[3-(3-methoxyphenoxy)-3-phenylpropyl]morpholine
CID 3074452
[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-phenylmethanone
CID 110602055
decanoic acid;N-methyl-3-phenyl-3-(3-propylphenoxy)propan-1-amine
CID 10253513
[3-[3-[7-(dimethylamino)-3,4-dimethylpyrazolo[3,4-d]pyridazin-2-yl]phenoxy]-3-phenylpropyl] N-methylcarbamate
CID 134564228
ethyl 4-(methylamino)-1-(2-phenylethyl)piperidine-4-carboxylate
CID 60791020
4-[2-(3-methoxyphenyl)ethyl]-N-(3-phenylpropyl)piperazine-1-carboxamide
CID 113109361
4-[2-(3-methoxyphenyl)ethyl]-N-(2-phenylethyl)piperazine-1-carboxamide
CID 113108858
N-[2-(3-methoxyphenyl)ethyl]-4-(2-phenylethyl)piperazine-1-carboxamide
CID 113108807

Frequently Asked Questions

What is the IUPAC name of [3-[3-[2-[4-(4-ethyl-2,2-dimethyloxan-4-yl)piperazin-1-yl]ethyl]phenoxy]-3-phenylpropyl] N-methylcarbamate?
The IUPAC name of [3-[3-[2-[4-(4-ethyl-2,2-dimethyloxan-4-yl)piperazin-1-yl]ethyl]phenoxy]-3-phenylpropyl] N-methylcarbamate (CID 138560456) is [3-[3-[2-[4-(4-ethyl-2,2-dimethyloxan-4-yl)piperazin-1-yl]ethyl]phenoxy]-3-phenylpropyl] N-methylcarbamate.
What is the SMILES notation for [3-[3-[2-[4-(4-ethyl-2,2-dimethyloxan-4-yl)piperazin-1-yl]ethyl]phenoxy]-3-phenylpropyl] N-methylcarbamate?
The canonical SMILES for [3-[3-[2-[4-(4-ethyl-2,2-dimethyloxan-4-yl)piperazin-1-yl]ethyl]phenoxy]-3-phenylpropyl] N-methylcarbamate is CCC1(N2CCN(CCc3cccc(OC(CCOC(=O)NC)c4ccccc4)c3)CC2)CCOC(C)(C)C1.
What is the InChIKey of [3-[3-[2-[4-(4-ethyl-2,2-dimethyloxan-4-yl)piperazin-1-yl]ethyl]phenoxy]-3-phenylpropyl] N-methylcarbamate?
The InChIKey is UITRQSFZXNKVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47N3O4/c1-5-32(16-23-38-31(2,3)25-32)35-20-18-34(19-21-35)17-14-26-10-9-13-28(24-26)39-29(15-22-37-30(36)33-4)27-11-7-6-8-12-27/h6-13,24,29H,5,14-23,25H2,1-4H3,(H,33,36).
What are the key properties of [3-[3-[2-[4-(4-ethyl-2,2-dimethyloxan-4-yl)piperazin-1-yl]ethyl]phenoxy]-3-phenylpropyl] N-methylcarbamate?
[3-[3-[2-[4-(4-ethyl-2,2-dimethyloxan-4-yl)piperazin-1-yl]ethyl]phenoxy]-3-phenylpropyl] N-methylcarbamate has a molecular weight of 537.75 g/mol, XLogP of 5.45, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[2-[4-(4-ethyl-2,2-dimethyloxan-4-yl)piperazin-1-yl]ethyl]phenoxy]-3-phenylpropyl] N-methylcarbamate is sourced from PubChem (CID 138560456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).