2-[4-[(2-phenylmethoxyphenyl)methyl]piperazin-1-yl]ethyl N-(2,3-dihydro-1-benzofuran-5-ylmethyl)carbamate

C30H35N3O4 — CID 6736668

IUPAC2-[4-[(2-phenylmethoxyphenyl)methyl]piperazin-1-yl]ethyl N-(2,3-dihydro-1-benzofuran-5-ylmethyl)carbamate
SMILESO=C(NCc1ccc2c(c1)CCO2)OCCN1CCN(Cc2ccccc2OCc2ccccc2)CC1
InChIInChI=1S/C30H35N3O4/c34-30(31-21-25-10-11-29-26(20-25)12-18-35-29)36-19-17-32-13-15-33(16-14-32)22-27-8-4-5-9-28(27)37-23-24-6-2-1-3-7-24/h1-11,20H,12-19,21-23H2,(H,31,34)
InChIKeyRIDRGMPMOGXAML-UHFFFAOYSA-N
MW501.63 g/mol
LogP4.24
Rot. Bonds10

About 2-[4-[(2-phenylmethoxyphenyl)methyl]piperazin-1-yl]ethyl N-(2,3-dihydro-1-benzofuran-5-ylmethyl)carbamate

2-[4-[(2-phenylmethoxyphenyl)methyl]piperazin-1-yl]ethyl N-(2,3-dihydro-1-benzofuran-5-ylmethyl)carbamate (PubChem CID 6736668) has the molecular formula C30H35N3O4 and a molecular weight of 501.63 g/mol. Its IUPAC name is 2-[4-[(2-phenylmethoxyphenyl)methyl]piperazin-1-yl]ethyl N-(2,3-dihydro-1-benzofuran-5-ylmethyl)carbamate.

Molecular Properties

Compound Name2-[4-[(2-phenylmethoxyphenyl)methyl]piperazin-1-yl]ethyl N-(2,3-dihydro-1-benzofuran-5-ylmethyl)carbamate
PubChem CID6736668
Molecular FormulaC30H35N3O4
Molecular Weight501.63 g/mol
Exact Mass501.26
IUPAC Name2-[4-[(2-phenylmethoxyphenyl)methyl]piperazin-1-yl]ethyl N-(2,3-dihydro-1-benzofuran-5-ylmethyl)carbamate
SMILESO=C(NCc1ccc2c(c1)CCO2)OCCN1CCN(Cc2ccccc2OCc2ccccc2)CC1
InChIInChI=1S/C30H35N3O4/c34-30(31-21-25-10-11-29-26(20-25)12-18-35-29)36-19-17-32-13-15-33(16-14-32)22-27-8-4-5-9-28(27)37-23-24-6-2-1-3-7-24/h1-11,20H,12-19,21-23H2,(H,31,34)
InChIKeyRIDRGMPMOGXAML-UHFFFAOYSA-N
XLogP4.24
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.63
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-phenylmethoxyphenyl)methyl]piperazin-1-yl]ethyl N-(2,3-dihydro-1-benzofuran-5-ylmethyl)carbamate?
The IUPAC name of 2-[4-[(2-phenylmethoxyphenyl)methyl]piperazin-1-yl]ethyl N-(2,3-dihydro-1-benzofuran-5-ylmethyl)carbamate (CID 6736668) is 2-[4-[(2-phenylmethoxyphenyl)methyl]piperazin-1-yl]ethyl N-(2,3-dihydro-1-benzofuran-5-ylmethyl)carbamate.
What is the SMILES notation for 2-[4-[(2-phenylmethoxyphenyl)methyl]piperazin-1-yl]ethyl N-(2,3-dihydro-1-benzofuran-5-ylmethyl)carbamate?
The canonical SMILES for 2-[4-[(2-phenylmethoxyphenyl)methyl]piperazin-1-yl]ethyl N-(2,3-dihydro-1-benzofuran-5-ylmethyl)carbamate is O=C(NCc1ccc2c(c1)CCO2)OCCN1CCN(Cc2ccccc2OCc2ccccc2)CC1.
What is the InChIKey of 2-[4-[(2-phenylmethoxyphenyl)methyl]piperazin-1-yl]ethyl N-(2,3-dihydro-1-benzofuran-5-ylmethyl)carbamate?
The InChIKey is RIDRGMPMOGXAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O4/c34-30(31-21-25-10-11-29-26(20-25)12-18-35-29)36-19-17-32-13-15-33(16-14-32)22-27-8-4-5-9-28(27)37-23-24-6-2-1-3-7-24/h1-11,20H,12-19,21-23H2,(H,31,34).
What are the key properties of 2-[4-[(2-phenylmethoxyphenyl)methyl]piperazin-1-yl]ethyl N-(2,3-dihydro-1-benzofuran-5-ylmethyl)carbamate?
2-[4-[(2-phenylmethoxyphenyl)methyl]piperazin-1-yl]ethyl N-(2,3-dihydro-1-benzofuran-5-ylmethyl)carbamate has a molecular weight of 501.63 g/mol, XLogP of 4.24, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-phenylmethoxyphenyl)methyl]piperazin-1-yl]ethyl N-(2,3-dihydro-1-benzofuran-5-ylmethyl)carbamate is sourced from PubChem (CID 6736668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).