2-bromo-N-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-N-prop-2-ynylbenzamide

C22H22BrClN2O2 — CID 102342300

IUPAC2-bromo-N-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-N-prop-2-ynylbenzamide
SMILESC#CCN(C(=O)c1ccccc1Br)C(C(=O)NC(C)(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C22H22BrClN2O2/c1-5-14-26(21(28)17-8-6-7-9-18(17)23)19(20(27)25-22(2,3)4)15-10-12-16(24)13-11-15/h1,6-13,19H,14H2,2-4H3,(H,25,27)
InChIKeyUKOYBMCDPSSUCV-UHFFFAOYSA-N
MW461.79 g/mol
LogP4.83
Rot. Bonds5

About 2-bromo-N-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-N-prop-2-ynylbenzamide

2-bromo-N-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-N-prop-2-ynylbenzamide (PubChem CID 102342300) has the molecular formula C22H22BrClN2O2 and a molecular weight of 461.79 g/mol. Its IUPAC name is 2-bromo-N-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-N-prop-2-ynylbenzamide.

Molecular Properties

Compound Name2-bromo-N-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-N-prop-2-ynylbenzamide
PubChem CID102342300
Molecular FormulaC22H22BrClN2O2
Molecular Weight461.79 g/mol
Exact Mass460.06
IUPAC Name2-bromo-N-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-N-prop-2-ynylbenzamide
SMILESC#CCN(C(=O)c1ccccc1Br)C(C(=O)NC(C)(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C22H22BrClN2O2/c1-5-14-26(21(28)17-8-6-7-9-18(17)23)19(20(27)25-22(2,3)4)15-10-12-16(24)13-11-15/h1,6-13,19H,14H2,2-4H3,(H,25,27)
InChIKeyUKOYBMCDPSSUCV-UHFFFAOYSA-N
XLogP4.83
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.79
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-N-prop-2-ynylbenzamide?
The IUPAC name of 2-bromo-N-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-N-prop-2-ynylbenzamide (CID 102342300) is 2-bromo-N-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-N-prop-2-ynylbenzamide.
What is the SMILES notation for 2-bromo-N-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-N-prop-2-ynylbenzamide?
The canonical SMILES for 2-bromo-N-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-N-prop-2-ynylbenzamide is C#CCN(C(=O)c1ccccc1Br)C(C(=O)NC(C)(C)C)c1ccc(Cl)cc1.
What is the InChIKey of 2-bromo-N-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-N-prop-2-ynylbenzamide?
The InChIKey is UKOYBMCDPSSUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrClN2O2/c1-5-14-26(21(28)17-8-6-7-9-18(17)23)19(20(27)25-22(2,3)4)15-10-12-16(24)13-11-15/h1,6-13,19H,14H2,2-4H3,(H,25,27).
What are the key properties of 2-bromo-N-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-N-prop-2-ynylbenzamide?
2-bromo-N-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-N-prop-2-ynylbenzamide has a molecular weight of 461.79 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-N-prop-2-ynylbenzamide is sourced from PubChem (CID 102342300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).