N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(3-ethyl-2-oxobenzimidazol-1-yl)propanamide

C21H23BrN4O3 — CID 27781697

IUPACN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(3-ethyl-2-oxobenzimidazol-1-yl)propanamide
SMILESCCn1c(=O)n(CCC(=O)NCC(=O)Nc2ccc(Br)cc2C)c2ccccc21
InChIInChI=1S/C21H23BrN4O3/c1-3-25-17-6-4-5-7-18(17)26(21(25)29)11-10-19(27)23-13-20(28)24-16-9-8-15(22)12-14(16)2/h4-9,12H,3,10-11,13H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyNSIQPBQWKKAVTA-UHFFFAOYSA-N
MW459.34 g/mol
LogP3.04
Rot. Bonds7

About N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(3-ethyl-2-oxobenzimidazol-1-yl)propanamide

N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(3-ethyl-2-oxobenzimidazol-1-yl)propanamide (PubChem CID 27781697) has the molecular formula C21H23BrN4O3 and a molecular weight of 459.34 g/mol. Its IUPAC name is N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(3-ethyl-2-oxobenzimidazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(3-ethyl-2-oxobenzimidazol-1-yl)propanamide
PubChem CID27781697
Molecular FormulaC21H23BrN4O3
Molecular Weight459.34 g/mol
Exact Mass458.10
IUPAC NameN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(3-ethyl-2-oxobenzimidazol-1-yl)propanamide
SMILESCCn1c(=O)n(CCC(=O)NCC(=O)Nc2ccc(Br)cc2C)c2ccccc21
InChIInChI=1S/C21H23BrN4O3/c1-3-25-17-6-4-5-7-18(17)26(21(25)29)11-10-19(27)23-13-20(28)24-16-9-8-15(22)12-14(16)2/h4-9,12H,3,10-11,13H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyNSIQPBQWKKAVTA-UHFFFAOYSA-N
XLogP3.04
TPSA85.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.34
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]propanamide
CID 51575860
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide
CID 42906327
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-methylsulfanylpropanamide
CID 18160466
3-[3-(3-ethyl-2-oxobenzimidazol-1-yl)propanoylamino]-N-propylpropanamide
CID 55953573
N-[2-(2,6-dimethylphenoxy)ethyl]-3-(3-ethyl-2-oxobenzimidazol-1-yl)propanamide
CID 55717025
3-(benzenesulfonyl)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]propanamide
CID 18159015
4-amino-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]butanamide;hydrochloride
CID 119269095
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(2-ethoxyphenoxy)butanamide
CID 26071027
3-(3-ethyl-2-oxobenzimidazol-1-yl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]propanamide
CID 18119091
3-(3-ethyl-2-oxobenzimidazol-1-yl)-N-(2-methoxyphenyl)propanamide
CID 24554769
N-[1-(4-bromophenyl)propyl]-3-(3-ethyl-2-oxobenzimidazol-1-yl)propanamide
CID 18277506
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(2-bromophenyl)sulfanylpropanamide
CID 55704272

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(3-ethyl-2-oxobenzimidazol-1-yl)propanamide?
The IUPAC name of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(3-ethyl-2-oxobenzimidazol-1-yl)propanamide (CID 27781697) is N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(3-ethyl-2-oxobenzimidazol-1-yl)propanamide.
What is the SMILES notation for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(3-ethyl-2-oxobenzimidazol-1-yl)propanamide?
The canonical SMILES for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(3-ethyl-2-oxobenzimidazol-1-yl)propanamide is CCn1c(=O)n(CCC(=O)NCC(=O)Nc2ccc(Br)cc2C)c2ccccc21.
What is the InChIKey of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(3-ethyl-2-oxobenzimidazol-1-yl)propanamide?
The InChIKey is NSIQPBQWKKAVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN4O3/c1-3-25-17-6-4-5-7-18(17)26(21(25)29)11-10-19(27)23-13-20(28)24-16-9-8-15(22)12-14(16)2/h4-9,12H,3,10-11,13H2,1-2H3,(H,23,27)(H,24,28).
What are the key properties of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(3-ethyl-2-oxobenzimidazol-1-yl)propanamide?
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(3-ethyl-2-oxobenzimidazol-1-yl)propanamide has a molecular weight of 459.34 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(3-ethyl-2-oxobenzimidazol-1-yl)propanamide is sourced from PubChem (CID 27781697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).