2-[2-(4-bromoanilino)-2-oxoethoxy]-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide

C20H20BrN5O3 — CID 60518432

IUPAC2-[2-(4-bromoanilino)-2-oxoethoxy]-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide
SMILESCC(Cn1cncn1)NC(=O)c1ccccc1OCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C20H20BrN5O3/c1-14(10-26-13-22-12-23-26)24-20(28)17-4-2-3-5-18(17)29-11-19(27)25-16-8-6-15(21)7-9-16/h2-9,12-14H,10-11H2,1H3,(H,24,28)(H,25,27)
InChIKeyKYCACGPANQJHSO-UHFFFAOYSA-N
MW458.32 g/mol
LogP2.88
Rot. Bonds8

About 2-[2-(4-bromoanilino)-2-oxoethoxy]-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide

2-[2-(4-bromoanilino)-2-oxoethoxy]-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide (PubChem CID 60518432) has the molecular formula C20H20BrN5O3 and a molecular weight of 458.32 g/mol. Its IUPAC name is 2-[2-(4-bromoanilino)-2-oxoethoxy]-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide.

Molecular Properties

Compound Name2-[2-(4-bromoanilino)-2-oxoethoxy]-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide
PubChem CID60518432
Molecular FormulaC20H20BrN5O3
Molecular Weight458.32 g/mol
Exact Mass457.07
IUPAC Name2-[2-(4-bromoanilino)-2-oxoethoxy]-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide
SMILESCC(Cn1cncn1)NC(=O)c1ccccc1OCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C20H20BrN5O3/c1-14(10-26-13-22-12-23-26)24-20(28)17-4-2-3-5-18(17)29-11-19(27)25-16-8-6-15(21)7-9-16/h2-9,12-14H,10-11H2,1H3,(H,24,28)(H,25,27)
InChIKeyKYCACGPANQJHSO-UHFFFAOYSA-N
XLogP2.88
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.32
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-phenylmethoxy-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide
CID 135104972
2-[2-(4-bromoanilino)-2-oxoethoxy]-N-[2-(4-bromoanilino)-2-oxoethyl]benzamide
CID 46937197
N-(4-bromophenyl)-2-[2-[[(2-hydroxybenzoyl)amino]carbamoyl]phenoxy]acetamide
CID 30156322
2-(benzylamino)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide
CID 75394822
2-[2-(4-bromoanilino)-2-oxoethoxy]-N-cyclopropylbenzamide
CID 46663703
2-[2-(4-bromoanilino)-2-oxoethoxy]-N-(2,2,2-trifluoroethyl)benzamide
CID 52897026
3-hydroxy-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]pyridine-2-carboxamide
CID 154805729
2-[2-(4-bromoanilino)-2-oxoethoxy]-N-(2,5-dimethylphenyl)benzamide
CID 112759231
2-[2-(4-bromoanilino)-2-oxoethoxy]-N-(1-propylpiperidin-4-yl)benzamide
CID 55387259
2-[2-(hydrazinecarbonyl)phenoxy]-N-(4-methylphenyl)acetamide
CID 54793411
N-(4-bromophenyl)-2-[2-(2-fluoroanilino)-2-oxoethoxy]benzamide
CID 26913940
2-[2-(4-bromoanilino)-2-oxoethoxy]-N-[2-(4-cyanoanilino)-2-oxoethyl]benzamide
CID 46937202

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromoanilino)-2-oxoethoxy]-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide?
The IUPAC name of 2-[2-(4-bromoanilino)-2-oxoethoxy]-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide (CID 60518432) is 2-[2-(4-bromoanilino)-2-oxoethoxy]-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide.
What is the SMILES notation for 2-[2-(4-bromoanilino)-2-oxoethoxy]-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide?
The canonical SMILES for 2-[2-(4-bromoanilino)-2-oxoethoxy]-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide is CC(Cn1cncn1)NC(=O)c1ccccc1OCC(=O)Nc1ccc(Br)cc1.
What is the InChIKey of 2-[2-(4-bromoanilino)-2-oxoethoxy]-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide?
The InChIKey is KYCACGPANQJHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN5O3/c1-14(10-26-13-22-12-23-26)24-20(28)17-4-2-3-5-18(17)29-11-19(27)25-16-8-6-15(21)7-9-16/h2-9,12-14H,10-11H2,1H3,(H,24,28)(H,25,27).
What are the key properties of 2-[2-(4-bromoanilino)-2-oxoethoxy]-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide?
2-[2-(4-bromoanilino)-2-oxoethoxy]-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide has a molecular weight of 458.32 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromoanilino)-2-oxoethoxy]-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide is sourced from PubChem (CID 60518432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).