N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide

C26H31N5O4 — CID 11698617

IUPACN-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2ccc(OCCN3CCN(C(C)=O)CC3)c(-c3ccnn3C)c2)c1
InChIInChI=1S/C26H31N5O4/c1-19(32)31-13-11-30(12-14-31)15-16-35-25-8-7-21(18-23(25)24-9-10-27-29(24)2)28-26(33)20-5-4-6-22(17-20)34-3/h4-10,17-18H,11-16H2,1-3H3,(H,28,33)
InChIKeyCMBGAERCAUPMJB-UHFFFAOYSA-N
MW477.57 g/mol
LogP2.89
Rot. Bonds8

About N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide

N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide (PubChem CID 11698617) has the molecular formula C26H31N5O4 and a molecular weight of 477.57 g/mol. Its IUPAC name is N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide
PubChem CID11698617
Molecular FormulaC26H31N5O4
Molecular Weight477.57 g/mol
Exact Mass477.24
IUPAC NameN-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2ccc(OCCN3CCN(C(C)=O)CC3)c(-c3ccnn3C)c2)c1
InChIInChI=1S/C26H31N5O4/c1-19(32)31-13-11-30(12-14-31)15-16-35-25-8-7-21(18-23(25)24-9-10-27-29(24)2)28-26(33)20-5-4-6-22(17-20)34-3/h4-10,17-18H,11-16H2,1-3H3,(H,28,33)
InChIKeyCMBGAERCAUPMJB-UHFFFAOYSA-N
XLogP2.89
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide?
The IUPAC name of N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide (CID 11698617) is N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide.
What is the SMILES notation for N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide?
The canonical SMILES for N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide is COc1cccc(C(=O)Nc2ccc(OCCN3CCN(C(C)=O)CC3)c(-c3ccnn3C)c2)c1.
What is the InChIKey of N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide?
The InChIKey is CMBGAERCAUPMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O4/c1-19(32)31-13-11-30(12-14-31)15-16-35-25-8-7-21(18-23(25)24-9-10-27-29(24)2)28-26(33)20-5-4-6-22(17-20)34-3/h4-10,17-18H,11-16H2,1-3H3,(H,28,33).
What are the key properties of N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide?
N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide has a molecular weight of 477.57 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide is sourced from PubChem (CID 11698617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).