[3-[1-(dimethylamino)-2-[[4-(2-methylpropyl)phenyl]methyl]pentan-3-yl]phenyl] propanoate

C27H39NO2 — CID 141187262

IUPAC[3-[1-(dimethylamino)-2-[[4-(2-methylpropyl)phenyl]methyl]pentan-3-yl]phenyl] propanoate
SMILESCCC(=O)Oc1cccc(C(CC)C(Cc2ccc(CC(C)C)cc2)CN(C)C)c1
InChIInChI=1S/C27H39NO2/c1-7-26(23-10-9-11-25(18-23)30-27(29)8-2)24(19-28(5)6)17-22-14-12-21(13-15-22)16-20(3)4/h9-15,18,20,24,26H,7-8,16-17,19H2,1-6H3
InChIKeyIOHLFEFXGUIYFG-UHFFFAOYSA-N
MW409.61 g/mol
LogP6.11
Rot. Bonds11

About [3-[1-(dimethylamino)-2-[[4-(2-methylpropyl)phenyl]methyl]pentan-3-yl]phenyl] propanoate

[3-[1-(dimethylamino)-2-[[4-(2-methylpropyl)phenyl]methyl]pentan-3-yl]phenyl] propanoate (PubChem CID 141187262) has the molecular formula C27H39NO2 and a molecular weight of 409.61 g/mol. Its IUPAC name is [3-[1-(dimethylamino)-2-[[4-(2-methylpropyl)phenyl]methyl]pentan-3-yl]phenyl] propanoate.

Molecular Properties

Compound Name[3-[1-(dimethylamino)-2-[[4-(2-methylpropyl)phenyl]methyl]pentan-3-yl]phenyl] propanoate
PubChem CID141187262
Molecular FormulaC27H39NO2
Molecular Weight409.61 g/mol
Exact Mass409.30
IUPAC Name[3-[1-(dimethylamino)-2-[[4-(2-methylpropyl)phenyl]methyl]pentan-3-yl]phenyl] propanoate
SMILESCCC(=O)Oc1cccc(C(CC)C(Cc2ccc(CC(C)C)cc2)CN(C)C)c1
InChIInChI=1S/C27H39NO2/c1-7-26(23-10-9-11-25(18-23)30-27(29)8-2)24(19-28(5)6)17-22-14-12-21(13-15-22)16-20(3)4/h9-15,18,20,24,26H,7-8,16-17,19H2,1-6H3
InChIKeyIOHLFEFXGUIYFG-UHFFFAOYSA-N
XLogP6.11
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.61
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-[1-(dimethylamino)-2-methylpentan-3-yl]phenyl] 2-[4-(2-methylpropyl)phenyl]propanoate
CID 67027049
[3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] N,N-di(propan-2-yl)carbamate
CID 50899395
[3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] N-methylcarbamate;hydrochloride
CID 50899286
[3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] N-methoxy-N-methylcarbamate
CID 50899289
(3-propan-2-ylphenyl) 2-(dimethylamino)acetate
CID 91261500
[3-[1-(dimethylamino)-2-methylpentan-3-yl]phenyl] N-[3-(aminomethyl)-5-methylhexanoyl]carbamate
CID 54760001
(3R)-3-(3-methoxyphenyl)-N,N,2-trimethylpentan-1-amine
CID 78358059
(2S,3S)-3-(3-methoxyphenyl)-N,N,2-trimethylpentan-1-amine;hydrochloride
CID 69414661
[4-(2-aminopropyl)phenyl] propanoate
CID 67868475
[3-[1-(dimethylamino)-2-methylpentan-3-yl]phenoxy]carbonyl 2-[1-(aminomethyl)cyclohexyl]acetate
CID 56849135
[3-[1-(dimethylamino)-2-methylpentan-3-yl]phenoxy]carbonyl 1-(aminomethyl)cyclohexane-1-carboxylate
CID 54760738
(2S,3R)-3-(3-methoxyphenyl)-N,N,2-trimethylpentanamide
CID 58555143

Frequently Asked Questions

What is the IUPAC name of [3-[1-(dimethylamino)-2-[[4-(2-methylpropyl)phenyl]methyl]pentan-3-yl]phenyl] propanoate?
The IUPAC name of [3-[1-(dimethylamino)-2-[[4-(2-methylpropyl)phenyl]methyl]pentan-3-yl]phenyl] propanoate (CID 141187262) is [3-[1-(dimethylamino)-2-[[4-(2-methylpropyl)phenyl]methyl]pentan-3-yl]phenyl] propanoate.
What is the SMILES notation for [3-[1-(dimethylamino)-2-[[4-(2-methylpropyl)phenyl]methyl]pentan-3-yl]phenyl] propanoate?
The canonical SMILES for [3-[1-(dimethylamino)-2-[[4-(2-methylpropyl)phenyl]methyl]pentan-3-yl]phenyl] propanoate is CCC(=O)Oc1cccc(C(CC)C(Cc2ccc(CC(C)C)cc2)CN(C)C)c1.
What is the InChIKey of [3-[1-(dimethylamino)-2-[[4-(2-methylpropyl)phenyl]methyl]pentan-3-yl]phenyl] propanoate?
The InChIKey is IOHLFEFXGUIYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39NO2/c1-7-26(23-10-9-11-25(18-23)30-27(29)8-2)24(19-28(5)6)17-22-14-12-21(13-15-22)16-20(3)4/h9-15,18,20,24,26H,7-8,16-17,19H2,1-6H3.
What are the key properties of [3-[1-(dimethylamino)-2-[[4-(2-methylpropyl)phenyl]methyl]pentan-3-yl]phenyl] propanoate?
[3-[1-(dimethylamino)-2-[[4-(2-methylpropyl)phenyl]methyl]pentan-3-yl]phenyl] propanoate has a molecular weight of 409.61 g/mol, XLogP of 6.11, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-(dimethylamino)-2-[[4-(2-methylpropyl)phenyl]methyl]pentan-3-yl]phenyl] propanoate is sourced from PubChem (CID 141187262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).