benzyl N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]carbamate

C25H28N4O2 — CID 3241182

IUPACbenzyl N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]carbamate
SMILESO=C(NCC(c1cccnc1)N1CCN(c2ccccc2)CC1)OCc1ccccc1
InChIInChI=1S/C25H28N4O2/c30-25(31-20-21-8-3-1-4-9-21)27-19-24(22-10-7-13-26-18-22)29-16-14-28(15-17-29)23-11-5-2-6-12-23/h1-13,18,24H,14-17,19-20H2,(H,27,30)
InChIKeyXTQZNNAKYAMJIM-UHFFFAOYSA-N
MW416.53 g/mol
LogP3.87
Rot. Bonds7

About benzyl N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]carbamate

benzyl N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]carbamate (PubChem CID 3241182) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is benzyl N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]carbamate
PubChem CID3241182
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Namebenzyl N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]carbamate
SMILESO=C(NCC(c1cccnc1)N1CCN(c2ccccc2)CC1)OCc1ccccc1
InChIInChI=1S/C25H28N4O2/c30-25(31-20-21-8-3-1-4-9-21)27-19-24(22-10-7-13-26-18-22)29-16-14-28(15-17-29)23-11-5-2-6-12-23/h1-13,18,24H,14-17,19-20H2,(H,27,30)
InChIKeyXTQZNNAKYAMJIM-UHFFFAOYSA-N
XLogP3.87
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]carbamate?
The IUPAC name of benzyl N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]carbamate (CID 3241182) is benzyl N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]carbamate.
What is the SMILES notation for benzyl N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]carbamate?
The canonical SMILES for benzyl N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]carbamate is O=C(NCC(c1cccnc1)N1CCN(c2ccccc2)CC1)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]carbamate?
The InChIKey is XTQZNNAKYAMJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c30-25(31-20-21-8-3-1-4-9-21)27-19-24(22-10-7-13-26-18-22)29-16-14-28(15-17-29)23-11-5-2-6-12-23/h1-13,18,24H,14-17,19-20H2,(H,27,30).
What are the key properties of benzyl N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]carbamate?
benzyl N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]carbamate has a molecular weight of 416.53 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]carbamate is sourced from PubChem (CID 3241182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).