methyl 1-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazine-1-carbonyl]cyclopropane-1-carboxylate

C29H36N2O5 — CID 66826508

IUPACmethyl 1-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazine-1-carbonyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(C(=O)N2CCN(c3ccc(OC)c(OC4CCCC4)c3)CC2Cc2ccccc2)CC1
InChIInChI=1S/C29H36N2O5/c1-34-25-13-12-22(19-26(25)36-24-10-6-7-11-24)30-16-17-31(27(32)29(14-15-29)28(33)35-2)23(20-30)18-21-8-4-3-5-9-21/h3-5,8-9,12-13,19,23-24H,6-7,10-11,14-18,20H2,1-2H3
InChIKeyUEJZMKUBHTZIQG-UHFFFAOYSA-N
MW492.62 g/mol
LogP4.23
Rot. Bonds8

About methyl 1-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazine-1-carbonyl]cyclopropane-1-carboxylate

methyl 1-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazine-1-carbonyl]cyclopropane-1-carboxylate (PubChem CID 66826508) has the molecular formula C29H36N2O5 and a molecular weight of 492.62 g/mol. Its IUPAC name is methyl 1-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazine-1-carbonyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazine-1-carbonyl]cyclopropane-1-carboxylate
PubChem CID66826508
Molecular FormulaC29H36N2O5
Molecular Weight492.62 g/mol
Exact Mass492.26
IUPAC Namemethyl 1-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazine-1-carbonyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(C(=O)N2CCN(c3ccc(OC)c(OC4CCCC4)c3)CC2Cc2ccccc2)CC1
InChIInChI=1S/C29H36N2O5/c1-34-25-13-12-22(19-26(25)36-24-10-6-7-11-24)30-16-17-31(27(32)29(14-15-29)28(33)35-2)23(20-30)18-21-8-4-3-5-9-21/h3-5,8-9,12-13,19,23-24H,6-7,10-11,14-18,20H2,1-2H3
InChIKeyUEJZMKUBHTZIQG-UHFFFAOYSA-N
XLogP4.23
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazine-1-carbonyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazine-1-carbonyl]cyclopropane-1-carboxylate (CID 66826508) is methyl 1-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazine-1-carbonyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazine-1-carbonyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazine-1-carbonyl]cyclopropane-1-carboxylate is COC(=O)C1(C(=O)N2CCN(c3ccc(OC)c(OC4CCCC4)c3)CC2Cc2ccccc2)CC1.
What is the InChIKey of methyl 1-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazine-1-carbonyl]cyclopropane-1-carboxylate?
The InChIKey is UEJZMKUBHTZIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O5/c1-34-25-13-12-22(19-26(25)36-24-10-6-7-11-24)30-16-17-31(27(32)29(14-15-29)28(33)35-2)23(20-30)18-21-8-4-3-5-9-21/h3-5,8-9,12-13,19,23-24H,6-7,10-11,14-18,20H2,1-2H3.
What are the key properties of methyl 1-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazine-1-carbonyl]cyclopropane-1-carboxylate?
methyl 1-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazine-1-carbonyl]cyclopropane-1-carboxylate has a molecular weight of 492.62 g/mol, XLogP of 4.23, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazine-1-carbonyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 66826508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).