N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-N-(3-methylbutyl)benzamide

C29H38N4O2 — CID 3951866

IUPACN-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-N-(3-methylbutyl)benzamide
SMILESCc1ccc(C(=O)N(CCC(C)C)CC(=O)Nc2cc(C(C)(C)C)nn2-c2cccc(C)c2)cc1
InChIInChI=1S/C29H38N4O2/c1-20(2)15-16-32(28(35)23-13-11-21(3)12-14-23)19-27(34)30-26-18-25(29(5,6)7)31-33(26)24-10-8-9-22(4)17-24/h8-14,17-18,20H,15-16,19H2,1-7H3,(H,30,34)
InChIKeyHDWYSMIDIFDQHP-UHFFFAOYSA-N
MW474.65 g/mol
LogP5.91
Rot. Bonds8

About N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-N-(3-methylbutyl)benzamide

N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-N-(3-methylbutyl)benzamide (PubChem CID 3951866) has the molecular formula C29H38N4O2 and a molecular weight of 474.65 g/mol. Its IUPAC name is N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-N-(3-methylbutyl)benzamide.

Molecular Properties

Compound NameN-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-N-(3-methylbutyl)benzamide
PubChem CID3951866
Molecular FormulaC29H38N4O2
Molecular Weight474.65 g/mol
Exact Mass474.30
IUPAC NameN-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-N-(3-methylbutyl)benzamide
SMILESCc1ccc(C(=O)N(CCC(C)C)CC(=O)Nc2cc(C(C)(C)C)nn2-c2cccc(C)c2)cc1
InChIInChI=1S/C29H38N4O2/c1-20(2)15-16-32(28(35)23-13-11-21(3)12-14-23)19-27(34)30-26-18-25(29(5,6)7)31-33(26)24-10-8-9-22(4)17-24/h8-14,17-18,20H,15-16,19H2,1-7H3,(H,30,34)
InChIKeyHDWYSMIDIFDQHP-UHFFFAOYSA-N
XLogP5.91
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.65
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-N-(3-methylbutyl)benzamide
CID 4657874
N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[3-methylbutyl(phenylcarbamoyl)amino]acetamide
CID 3894024
N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethylbenzamide
CID 42735713
N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 42735357
N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-fluoro-N-pentylbenzamide
CID 42735418
N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)pentanamide
CID 42735655
N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(4-ethylphenyl)carbamoyl-(2-methylpropyl)amino]acetamide
CID 4005763
2-[benzylcarbamoyl(2-methylpropyl)amino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide
CID 1056710
N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-pentylnaphthalene-2-carboxamide
CID 3536419
N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(4-chlorophenyl)sulfonyl-(3-methylbutyl)amino]acetamide
CID 4643171
N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-N-propylbenzamide
CID 42733389
N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-3,3-dimethylbutanamide
CID 42735718

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-N-(3-methylbutyl)benzamide?
The IUPAC name of N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-N-(3-methylbutyl)benzamide (CID 3951866) is N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-N-(3-methylbutyl)benzamide.
What is the SMILES notation for N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-N-(3-methylbutyl)benzamide?
The canonical SMILES for N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-N-(3-methylbutyl)benzamide is Cc1ccc(C(=O)N(CCC(C)C)CC(=O)Nc2cc(C(C)(C)C)nn2-c2cccc(C)c2)cc1.
What is the InChIKey of N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-N-(3-methylbutyl)benzamide?
The InChIKey is HDWYSMIDIFDQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O2/c1-20(2)15-16-32(28(35)23-13-11-21(3)12-14-23)19-27(34)30-26-18-25(29(5,6)7)31-33(26)24-10-8-9-22(4)17-24/h8-14,17-18,20H,15-16,19H2,1-7H3,(H,30,34).
What are the key properties of N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-N-(3-methylbutyl)benzamide?
N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-N-(3-methylbutyl)benzamide has a molecular weight of 474.65 g/mol, XLogP of 5.91, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-N-(3-methylbutyl)benzamide is sourced from PubChem (CID 3951866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).