N-[2-[2-(4-benzylpiperazin-1-yl)ethylamino]-2-oxoethyl]-2-methylfuran-3-carboxamide

C21H28N4O3 — CID 55841381

IUPACN-[2-[2-(4-benzylpiperazin-1-yl)ethylamino]-2-oxoethyl]-2-methylfuran-3-carboxamide
SMILESCc1occc1C(=O)NCC(=O)NCCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H28N4O3/c1-17-19(7-14-28-17)21(27)23-15-20(26)22-8-9-24-10-12-25(13-11-24)16-18-5-3-2-4-6-18/h2-7,14H,8-13,15-16H2,1H3,(H,22,26)(H,23,27)
InChIKeyAROYTWXBUIRLND-UHFFFAOYSA-N
MW384.48 g/mol
LogP1.25
Rot. Bonds8

About N-[2-[2-(4-benzylpiperazin-1-yl)ethylamino]-2-oxoethyl]-2-methylfuran-3-carboxamide

N-[2-[2-(4-benzylpiperazin-1-yl)ethylamino]-2-oxoethyl]-2-methylfuran-3-carboxamide (PubChem CID 55841381) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is N-[2-[2-(4-benzylpiperazin-1-yl)ethylamino]-2-oxoethyl]-2-methylfuran-3-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(4-benzylpiperazin-1-yl)ethylamino]-2-oxoethyl]-2-methylfuran-3-carboxamide
PubChem CID55841381
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC NameN-[2-[2-(4-benzylpiperazin-1-yl)ethylamino]-2-oxoethyl]-2-methylfuran-3-carboxamide
SMILESCc1occc1C(=O)NCC(=O)NCCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H28N4O3/c1-17-19(7-14-28-17)21(27)23-15-20(26)22-8-9-24-10-12-25(13-11-24)16-18-5-3-2-4-6-18/h2-7,14H,8-13,15-16H2,1H3,(H,22,26)(H,23,27)
InChIKeyAROYTWXBUIRLND-UHFFFAOYSA-N
XLogP1.25
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-benzylpiperazin-1-yl)ethylamino]-2-oxoethyl]-2-methylfuran-3-carboxamide?
The IUPAC name of N-[2-[2-(4-benzylpiperazin-1-yl)ethylamino]-2-oxoethyl]-2-methylfuran-3-carboxamide (CID 55841381) is N-[2-[2-(4-benzylpiperazin-1-yl)ethylamino]-2-oxoethyl]-2-methylfuran-3-carboxamide.
What is the SMILES notation for N-[2-[2-(4-benzylpiperazin-1-yl)ethylamino]-2-oxoethyl]-2-methylfuran-3-carboxamide?
The canonical SMILES for N-[2-[2-(4-benzylpiperazin-1-yl)ethylamino]-2-oxoethyl]-2-methylfuran-3-carboxamide is Cc1occc1C(=O)NCC(=O)NCCN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-[2-[2-(4-benzylpiperazin-1-yl)ethylamino]-2-oxoethyl]-2-methylfuran-3-carboxamide?
The InChIKey is AROYTWXBUIRLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-17-19(7-14-28-17)21(27)23-15-20(26)22-8-9-24-10-12-25(13-11-24)16-18-5-3-2-4-6-18/h2-7,14H,8-13,15-16H2,1H3,(H,22,26)(H,23,27).
What are the key properties of N-[2-[2-(4-benzylpiperazin-1-yl)ethylamino]-2-oxoethyl]-2-methylfuran-3-carboxamide?
N-[2-[2-(4-benzylpiperazin-1-yl)ethylamino]-2-oxoethyl]-2-methylfuran-3-carboxamide has a molecular weight of 384.48 g/mol, XLogP of 1.25, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-benzylpiperazin-1-yl)ethylamino]-2-oxoethyl]-2-methylfuran-3-carboxamide is sourced from PubChem (CID 55841381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).