2-[1-adamantylcarbamoyl(2-methoxyethyl)amino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide

C30H43N5O3 — CID 4265189

IUPAC2-[1-adamantylcarbamoyl(2-methoxyethyl)amino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide
SMILESCOCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1cccc(C)c1)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C30H43N5O3/c1-20-7-6-8-24(11-20)35-26(15-25(33-35)29(2,3)4)31-27(36)19-34(9-10-38-5)28(37)32-30-16-21-12-22(17-30)14-23(13-21)18-30/h6-8,11,15,21-23H,9-10,12-14,16-19H2,1-5H3,(H,31,36)(H,32,37)
InChIKeyFSWPGLLWQWHRMQ-UHFFFAOYSA-N
MW521.71 g/mol
LogP5.04
Rot. Bonds8

About 2-[1-adamantylcarbamoyl(2-methoxyethyl)amino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide

2-[1-adamantylcarbamoyl(2-methoxyethyl)amino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide (PubChem CID 4265189) has the molecular formula C30H43N5O3 and a molecular weight of 521.71 g/mol. Its IUPAC name is 2-[1-adamantylcarbamoyl(2-methoxyethyl)amino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide.

Molecular Properties

Compound Name2-[1-adamantylcarbamoyl(2-methoxyethyl)amino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide
PubChem CID4265189
Molecular FormulaC30H43N5O3
Molecular Weight521.71 g/mol
Exact Mass521.34
IUPAC Name2-[1-adamantylcarbamoyl(2-methoxyethyl)amino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide
SMILESCOCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1cccc(C)c1)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C30H43N5O3/c1-20-7-6-8-24(11-20)35-26(15-25(33-35)29(2,3)4)31-27(36)19-34(9-10-38-5)28(37)32-30-16-21-12-22(17-30)14-23(13-21)18-30/h6-8,11,15,21-23H,9-10,12-14,16-19H2,1-5H3,(H,31,36)(H,32,37)
InChIKeyFSWPGLLWQWHRMQ-UHFFFAOYSA-N
XLogP5.04
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.71
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(2,6-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]acetamide
CID 42735871
N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)propanamide
CID 42735354
N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 42735357
N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(2-ethylphenyl)carbamoyl-(2-methoxyethyl)amino]acetamide
CID 3964180
N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-phenylacetamide
CID 42735359
N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(2,6-dimethylphenyl)carbamoyl-(3-methoxypropyl)amino]acetamide
CID 4990794
N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[2-methoxyethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
CID 4011807
N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-2,2-dimethylpropanamide
CID 42735432
N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)furan-2-carboxamide
CID 42735368
N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(2,6-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide
CID 4660155
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[(2,6-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]acetamide
CID 42734900
ethyl 2-[[[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-(3-methoxypropyl)carbamoyl]amino]acetate
CID 42735890

Frequently Asked Questions

What is the IUPAC name of 2-[1-adamantylcarbamoyl(2-methoxyethyl)amino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide?
The IUPAC name of 2-[1-adamantylcarbamoyl(2-methoxyethyl)amino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide (CID 4265189) is 2-[1-adamantylcarbamoyl(2-methoxyethyl)amino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide.
What is the SMILES notation for 2-[1-adamantylcarbamoyl(2-methoxyethyl)amino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide?
The canonical SMILES for 2-[1-adamantylcarbamoyl(2-methoxyethyl)amino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide is COCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1cccc(C)c1)C(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[1-adamantylcarbamoyl(2-methoxyethyl)amino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide?
The InChIKey is FSWPGLLWQWHRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N5O3/c1-20-7-6-8-24(11-20)35-26(15-25(33-35)29(2,3)4)31-27(36)19-34(9-10-38-5)28(37)32-30-16-21-12-22(17-30)14-23(13-21)18-30/h6-8,11,15,21-23H,9-10,12-14,16-19H2,1-5H3,(H,31,36)(H,32,37).
What are the key properties of 2-[1-adamantylcarbamoyl(2-methoxyethyl)amino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide?
2-[1-adamantylcarbamoyl(2-methoxyethyl)amino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide has a molecular weight of 521.71 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-adamantylcarbamoyl(2-methoxyethyl)amino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide is sourced from PubChem (CID 4265189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).