ethyl 5-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanoate

C28H40N2O3 — CID 44577858

IUPACethyl 5-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanoate
SMILESCCOC(=O)C(CCCN1CCN(Cc2ccc(OC)cc2)CC1)(c1ccccc1)C(C)C
InChIInChI=1S/C28H40N2O3/c1-5-33-27(31)28(23(2)3,25-10-7-6-8-11-25)16-9-17-29-18-20-30(21-19-29)22-24-12-14-26(32-4)15-13-24/h6-8,10-15,23H,5,9,16-22H2,1-4H3
InChIKeyCCHUQLRQUPQZBE-UHFFFAOYSA-N
MW452.64 g/mol
LogP4.75
Rot. Bonds11

About ethyl 5-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanoate

ethyl 5-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanoate (PubChem CID 44577858) has the molecular formula C28H40N2O3 and a molecular weight of 452.64 g/mol. Its IUPAC name is ethyl 5-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanoate.

Molecular Properties

Compound Nameethyl 5-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanoate
PubChem CID44577858
Molecular FormulaC28H40N2O3
Molecular Weight452.64 g/mol
Exact Mass452.30
IUPAC Nameethyl 5-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanoate
SMILESCCOC(=O)C(CCCN1CCN(Cc2ccc(OC)cc2)CC1)(c1ccccc1)C(C)C
InChIInChI=1S/C28H40N2O3/c1-5-33-27(31)28(23(2)3,25-10-7-6-8-11-25)16-9-17-29-18-20-30(21-19-29)22-24-12-14-26(32-4)15-13-24/h6-8,10-15,23H,5,9,16-22H2,1-4H3
InChIKeyCCHUQLRQUPQZBE-UHFFFAOYSA-N
XLogP4.75
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.64
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(+/-)-threo-N-(4-Methoxybenzyl)methylphenidate
CID 52942312
Methyl 2-[(4-benzylpiperidin-1-yl)methyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxylate
CID 44420938
3-(4-Phenylpiperidin-1-yl)propyl 1-(4-methoxyphenyl)cyclopentane-1-carboxylate;hydrochloride
CID 45263816
Ethyl 1-(4-methoxybenzyl)-4-(2-phenylethyl)piperidine-4-carboxylate
CID 10407491
Methyl 5-(4-(4-methoxybenzyl)piperazin-1-yl)-2-(4-bromophenyl)-2-isopropylpentanoate
CID 44577964
Ethyl 1-(4-ethoxybenzyl)-3-piperidinecarboxylate
CID 2838238
1-Cyclobutyl-1-hydroxy-3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1-phenylpropan-2-one
CID 10409196
1-(4-Methoxyphenyl)-1-[1-(2-phenylethyl)piperidin-4-yl]butan-2-one
CID 12741875
1-Cyclohexyl-3-[4-(hexyloxy)phenyl]-4-propylpiperazine-2,5-dione
CID 16034150
Ethyl 1-(3,4-dimethoxybenzyl)-4-(3-methoxybenzyl)-4-piperidinecarboxylate
CID 16189026
Ethyl 1-(3-acetylbenzyl)-3-(3-methoxybenzyl)-3-piperidinecarboxylate
CID 16190366
Ethyl 1-benzyl-4-(3-methoxybenzyl)-4-piperidinecarboxylate
CID 16190373

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanoate?
The IUPAC name of ethyl 5-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanoate (CID 44577858) is ethyl 5-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanoate.
What is the SMILES notation for ethyl 5-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanoate?
The canonical SMILES for ethyl 5-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanoate is CCOC(=O)C(CCCN1CCN(Cc2ccc(OC)cc2)CC1)(c1ccccc1)C(C)C.
What is the InChIKey of ethyl 5-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanoate?
The InChIKey is CCHUQLRQUPQZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O3/c1-5-33-27(31)28(23(2)3,25-10-7-6-8-11-25)16-9-17-29-18-20-30(21-19-29)22-24-12-14-26(32-4)15-13-24/h6-8,10-15,23H,5,9,16-22H2,1-4H3.
What are the key properties of ethyl 5-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanoate?
ethyl 5-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanoate has a molecular weight of 452.64 g/mol, XLogP of 4.75, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanoate is sourced from PubChem (CID 44577858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).