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

C28H34N6O2 — CID 171109182

IUPACN-[(1R)-1-[3,5-bis(1-methylpyrazol-4-yl)phenyl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide
SMILESCc1ccc(OCCN(C)C)cc1C(=O)N[C@H](C)c1cc(-c2cnn(C)c2)cc(-c2cnn(C)c2)c1
InChIInChI=1S/C28H34N6O2/c1-19-7-8-26(36-10-9-32(3)4)14-27(19)28(35)31-20(2)21-11-22(24-15-29-33(5)17-24)13-23(12-21)25-16-30-34(6)18-25/h7-8,11-18,20H,9-10H2,1-6H3,(H,31,35)/t20-/m1/s1
InChIKeyZWNUSPRNDHICDG-HXUWFJFHSA-N
MW486.62 g/mol
LogP4.23
Rot. Bonds9

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

N-[(1R)-1-[3,5-bis(1-methylpyrazol-4-yl)phenyl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide (PubChem CID 171109182) has the molecular formula C28H34N6O2 and a molecular weight of 486.62 g/mol. Its IUPAC name is N-[(1R)-1-[3,5-bis(1-methylpyrazol-4-yl)phenyl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide.

Molecular Properties

Compound NameN-[(1R)-1-[3,5-bis(1-methylpyrazol-4-yl)phenyl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide
PubChem CID171109182
Molecular FormulaC28H34N6O2
Molecular Weight486.62 g/mol
Exact Mass486.27
IUPAC NameN-[(1R)-1-[3,5-bis(1-methylpyrazol-4-yl)phenyl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide
SMILESCc1ccc(OCCN(C)C)cc1C(=O)N[C@H](C)c1cc(-c2cnn(C)c2)cc(-c2cnn(C)c2)c1
InChIInChI=1S/C28H34N6O2/c1-19-7-8-26(36-10-9-32(3)4)14-27(19)28(35)31-20(2)21-11-22(24-15-29-33(5)17-24)13-23(12-21)25-16-30-34(6)18-25/h7-8,11-18,20H,9-10H2,1-6H3,(H,31,35)/t20-/m1/s1
InChIKeyZWNUSPRNDHICDG-HXUWFJFHSA-N
XLogP4.23
TPSA77.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

US10343992, Example 2
CID 122590765
CID 169494310
CID 169494310
N-[(1R)-1-[3-[1-(difluoromethyl)pyrazol-4-yl]-5-[1-(methoxymethyl)pyrazol-4-yl]phenyl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide
CID 171109183
5-[2-(dimethylamino)ethoxy]-2-methyl-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)-5-(1-propan-2-ylpyrazol-4-yl)phenyl]ethyl]benzamide
CID 171109184
N-[(1R)-1-[3-[1-(difluoromethyl)pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide
CID 171109185
N-[(1R)-1-[3-(1-cyclopropylpyrazol-4-yl)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide
CID 171109186
5-[2-(dimethylamino)ethoxy]-2-methyl-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)-5-(1,3-thiazol-5-yl)phenyl]ethyl]benzamide
CID 171109187
3-[[(1R,5S)-8-[(1-methylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzamide
CID 52947523
N-[(1R)-1-[3,5-bis(1-ethylpyrazol-3-yl)phenyl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide
CID 172285857
5-[2-(dimethylamino)ethoxy]-2-methyl-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]ethyl]benzamide
CID 172285864
5-[2-(dimethylamino)ethoxy]-N-[(1R)-1-[3-(1-ethylpyrazol-3-yl)-5-(1-propan-2-ylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide
CID 172285880
5-[2-(dimethylamino)ethoxy]-N-[(1R)-1-[3-[1-(2-methoxyethyl)pyrazol-4-yl]-5-thiophen-2-ylphenyl]ethyl]-2-methylbenzamide
CID 172285884

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3,5-bis(1-methylpyrazol-4-yl)phenyl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide?
The IUPAC name of N-[(1R)-1-[3,5-bis(1-methylpyrazol-4-yl)phenyl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide (CID 171109182) is N-[(1R)-1-[3,5-bis(1-methylpyrazol-4-yl)phenyl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide.
What is the SMILES notation for N-[(1R)-1-[3,5-bis(1-methylpyrazol-4-yl)phenyl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide?
The canonical SMILES for N-[(1R)-1-[3,5-bis(1-methylpyrazol-4-yl)phenyl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide is Cc1ccc(OCCN(C)C)cc1C(=O)N[C@H](C)c1cc(-c2cnn(C)c2)cc(-c2cnn(C)c2)c1.
What is the InChIKey of N-[(1R)-1-[3,5-bis(1-methylpyrazol-4-yl)phenyl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide?
The InChIKey is ZWNUSPRNDHICDG-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H34N6O2/c1-19-7-8-26(36-10-9-32(3)4)14-27(19)28(35)31-20(2)21-11-22(24-15-29-33(5)17-24)13-23(12-21)25-16-30-34(6)18-25/h7-8,11-18,20H,9-10H2,1-6H3,(H,31,35)/t20-/m1/s1.
What are the key properties of N-[(1R)-1-[3,5-bis(1-methylpyrazol-4-yl)phenyl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide?
N-[(1R)-1-[3,5-bis(1-methylpyrazol-4-yl)phenyl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide has a molecular weight of 486.62 g/mol, XLogP of 4.23, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3,5-bis(1-methylpyrazol-4-yl)phenyl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide is sourced from PubChem (CID 171109182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).