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

C29H38N4O2 — CID 4657874

IUPACN-[2-[[3-tert-butyl-1-(2-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-c2ccccc2C)cc1
InChIInChI=1S/C29H38N4O2/c1-20(2)16-17-32(28(35)23-14-12-21(3)13-15-23)19-27(34)30-26-18-25(29(5,6)7)31-33(26)24-11-9-8-10-22(24)4/h8-15,18,20H,16-17,19H2,1-7H3,(H,30,34)
InChIKeyATXJCJMJWRFTIX-UHFFFAOYSA-N
MW474.65 g/mol
LogP5.91
Rot. Bonds8

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

N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-N-(3-methylbutyl)benzamide (PubChem CID 4657874) has the molecular formula C29H38N4O2 and a molecular weight of 474.65 g/mol. Its IUPAC name is N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-N-(3-methylbutyl)benzamide.

Molecular Properties

Compound NameN-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-N-(3-methylbutyl)benzamide
PubChem CID4657874
Molecular FormulaC29H38N4O2
Molecular Weight474.65 g/mol
Exact Mass474.30
IUPAC NameN-[2-[[3-tert-butyl-1-(2-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-c2ccccc2C)cc1
InChIInChI=1S/C29H38N4O2/c1-20(2)16-17-32(28(35)23-14-12-21(3)13-15-23)19-27(34)30-26-18-25(29(5,6)7)31-33(26)24-11-9-8-10-22(24)4/h8-15,18,20H,16-17,19H2,1-7H3,(H,30,34)
InChIKeyATXJCJMJWRFTIX-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-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-N-(3-methylbutyl)benzamide
CID 3951866
N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-N-propylbenzamide
CID 42733389
2-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(3-methylbutyl)benzamide
CID 3550476
4-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 3256656
2-[tert-butylcarbamoyl(2-methylpropyl)amino]-N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]acetamide
CID 3514436
N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-(3-methylbutyl)amino]acetamide
CID 4024173
N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-methyl-4-phenylbenzamide
CID 42735487
N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-[2-(dimethylamino)ethyl]naphthalene-2-carboxamide
CID 42735561
2-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 3631284
N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-chloro-N-(2-methylpropyl)benzamide
CID 3434063
N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide
CID 3993545
N-benzyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methylbenzamide
CID 3436068

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-N-(3-methylbutyl)benzamide?
The IUPAC name of N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-N-(3-methylbutyl)benzamide (CID 4657874) is N-[2-[[3-tert-butyl-1-(2-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-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-N-(3-methylbutyl)benzamide?
The canonical SMILES for N-[2-[[3-tert-butyl-1-(2-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-c2ccccc2C)cc1.
What is the InChIKey of N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-N-(3-methylbutyl)benzamide?
The InChIKey is ATXJCJMJWRFTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O2/c1-20(2)16-17-32(28(35)23-14-12-21(3)13-15-23)19-27(34)30-26-18-25(29(5,6)7)31-33(26)24-11-9-8-10-22(24)4/h8-15,18,20H,16-17,19H2,1-7H3,(H,30,34).
What are the key properties of N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-N-(3-methylbutyl)benzamide?
N-[2-[[3-tert-butyl-1-(2-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-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-N-(3-methylbutyl)benzamide is sourced from PubChem (CID 4657874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).