5-[2-(dimethylamino)ethoxy]-N-[(1R)-1-[3-(1-ethylpyrazol-3-yl)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide

C29H36N6O2 — CID 169494310

IUPAC5-[2-(dimethylamino)ethoxy]-N-[(1R)-1-[3-(1-ethylpyrazol-3-yl)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide
SMILESCCn1ccc(-c2cc(-c3cnn(C)c3)cc([C@@H](C)NC(=O)c3cc(OCCN(C)C)ccc3C)c2)n1
InChIInChI=1S/C29H36N6O2/c1-7-35-11-10-28(32-35)24-15-22(14-23(16-24)25-18-30-34(6)19-25)21(3)31-29(36)27-17-26(9-8-20(27)2)37-13-12-33(4)5/h8-11,14-19,21H,7,12-13H2,1-6H3,(H,31,36)/t21-/m1/s1
InChIKeyZOMNORZQANASQP-OAQYLSRUSA-N
MW500.65 g/mol
LogP4.71
Rot. Bonds10

About 5-[2-(dimethylamino)ethoxy]-N-[(1R)-1-[3-(1-ethylpyrazol-3-yl)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide

5-[2-(dimethylamino)ethoxy]-N-[(1R)-1-[3-(1-ethylpyrazol-3-yl)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide (PubChem CID 169494310) has the molecular formula C29H36N6O2 and a molecular weight of 500.65 g/mol. Its IUPAC name is 5-[2-(dimethylamino)ethoxy]-N-[(1R)-1-[3-(1-ethylpyrazol-3-yl)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide.

Molecular Properties

Compound Name5-[2-(dimethylamino)ethoxy]-N-[(1R)-1-[3-(1-ethylpyrazol-3-yl)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide
PubChem CID169494310
Molecular FormulaC29H36N6O2
Molecular Weight500.65 g/mol
Exact Mass500.29
IUPAC Name5-[2-(dimethylamino)ethoxy]-N-[(1R)-1-[3-(1-ethylpyrazol-3-yl)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide
SMILESCCn1ccc(-c2cc(-c3cnn(C)c3)cc([C@@H](C)NC(=O)c3cc(OCCN(C)C)ccc3C)c2)n1
InChIInChI=1S/C29H36N6O2/c1-7-35-11-10-28(32-35)24-15-22(14-23(16-24)25-18-30-34(6)19-25)21(3)31-29(36)27-17-26(9-8-20(27)2)37-13-12-33(4)5/h8-11,14-19,21H,7,12-13H2,1-6H3,(H,31,36)/t21-/m1/s1
InChIKeyZOMNORZQANASQP-OAQYLSRUSA-N
XLogP4.71
TPSA77.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.65
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(dimethylamino)ethoxy]-N-[(1R)-1-[3-(1-ethylpyrazol-3-yl)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide?
The IUPAC name of 5-[2-(dimethylamino)ethoxy]-N-[(1R)-1-[3-(1-ethylpyrazol-3-yl)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide (CID 169494310) is 5-[2-(dimethylamino)ethoxy]-N-[(1R)-1-[3-(1-ethylpyrazol-3-yl)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide.
What is the SMILES notation for 5-[2-(dimethylamino)ethoxy]-N-[(1R)-1-[3-(1-ethylpyrazol-3-yl)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide?
The canonical SMILES for 5-[2-(dimethylamino)ethoxy]-N-[(1R)-1-[3-(1-ethylpyrazol-3-yl)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide is CCn1ccc(-c2cc(-c3cnn(C)c3)cc([C@@H](C)NC(=O)c3cc(OCCN(C)C)ccc3C)c2)n1.
What is the InChIKey of 5-[2-(dimethylamino)ethoxy]-N-[(1R)-1-[3-(1-ethylpyrazol-3-yl)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide?
The InChIKey is ZOMNORZQANASQP-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H36N6O2/c1-7-35-11-10-28(32-35)24-15-22(14-23(16-24)25-18-30-34(6)19-25)21(3)31-29(36)27-17-26(9-8-20(27)2)37-13-12-33(4)5/h8-11,14-19,21H,7,12-13H2,1-6H3,(H,31,36)/t21-/m1/s1.
What are the key properties of 5-[2-(dimethylamino)ethoxy]-N-[(1R)-1-[3-(1-ethylpyrazol-3-yl)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide?
5-[2-(dimethylamino)ethoxy]-N-[(1R)-1-[3-(1-ethylpyrazol-3-yl)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide has a molecular weight of 500.65 g/mol, XLogP of 4.71, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(dimethylamino)ethoxy]-N-[(1R)-1-[3-(1-ethylpyrazol-3-yl)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide is sourced from PubChem (CID 169494310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).