N-[2-(2-bromoanilino)-2-oxoethyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide

C21H24BrN3O3 — CID 17475044

IUPACN-[2-(2-bromoanilino)-2-oxoethyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide
SMILESCC(C)C(NC(=O)Cc1ccccc1)C(=O)NCC(=O)Nc1ccccc1Br
InChIInChI=1S/C21H24BrN3O3/c1-14(2)20(25-18(26)12-15-8-4-3-5-9-15)21(28)23-13-19(27)24-17-11-7-6-10-16(17)22/h3-11,14,20H,12-13H2,1-2H3,(H,23,28)(H,24,27)(H,25,26)
InChIKeyRNPPAEXVRRKKQO-UHFFFAOYSA-N
MW446.35 g/mol
LogP2.89
Rot. Bonds8

About N-[2-(2-bromoanilino)-2-oxoethyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide

N-[2-(2-bromoanilino)-2-oxoethyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide (PubChem CID 17475044) has the molecular formula C21H24BrN3O3 and a molecular weight of 446.35 g/mol. Its IUPAC name is N-[2-(2-bromoanilino)-2-oxoethyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide.

Molecular Properties

Compound NameN-[2-(2-bromoanilino)-2-oxoethyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide
PubChem CID17475044
Molecular FormulaC21H24BrN3O3
Molecular Weight446.35 g/mol
Exact Mass445.10
IUPAC NameN-[2-(2-bromoanilino)-2-oxoethyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide
SMILESCC(C)C(NC(=O)Cc1ccccc1)C(=O)NCC(=O)Nc1ccccc1Br
InChIInChI=1S/C21H24BrN3O3/c1-14(2)20(25-18(26)12-15-8-4-3-5-9-15)21(28)23-13-19(27)24-17-11-7-6-10-16(17)22/h3-11,14,20H,12-13H2,1-2H3,(H,23,28)(H,24,27)(H,25,26)
InChIKeyRNPPAEXVRRKKQO-UHFFFAOYSA-N
XLogP2.89
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.35
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(ethylamino)-2-oxoethyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide
CID 17471911
3-methyl-N-[2-oxo-2-(propylamino)ethyl]-2-[(2-phenylacetyl)amino]butanamide
CID 84941976
3-methyl-N-(4-methylphenyl)-2-[(2-phenylacetyl)amino]butanamide
CID 71534500
(2S)-3-methyl-N-(3-methylphenyl)-2-[(2-phenylacetyl)amino]butanamide
CID 9038834
N-(2-aminoethyl)-3-methyl-2-[(2-phenylacetyl)amino]butanamide;hydrochloride
CID 119382456
(2S)-3-methyl-2-[[2-[(2-phenylacetyl)amino]acetyl]amino]butanoic acid
CID 40551618
3-methyl-N-[2-(methylamino)propyl]-2-[(2-phenylacetyl)amino]butanamide
CID 120829738
(2S)-N-[2-(2-bromoanilino)-2-oxoethyl]-2-phenylpentanamide
CID 9440741
3-methyl-N-(4-methyl-1,3-thiazol-2-yl)-2-[(2-phenylacetyl)amino]butanamide
CID 74654559
N-(2-amino-2-phenylethyl)-3-methyl-2-[(2-phenylacetyl)amino]butanamide;hydrochloride
CID 119527674
(2R)-3-methyl-N-(2-methyl-4-pyridinyl)-2-[(2-phenylacetyl)amino]butanamide
CID 96526958
2-[[2-[benzyl(1-cyclopropylethyl)amino]acetyl]amino]-N-(2-bromophenyl)acetamide
CID 46444247

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromoanilino)-2-oxoethyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide?
The IUPAC name of N-[2-(2-bromoanilino)-2-oxoethyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide (CID 17475044) is N-[2-(2-bromoanilino)-2-oxoethyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide.
What is the SMILES notation for N-[2-(2-bromoanilino)-2-oxoethyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide?
The canonical SMILES for N-[2-(2-bromoanilino)-2-oxoethyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide is CC(C)C(NC(=O)Cc1ccccc1)C(=O)NCC(=O)Nc1ccccc1Br.
What is the InChIKey of N-[2-(2-bromoanilino)-2-oxoethyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide?
The InChIKey is RNPPAEXVRRKKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O3/c1-14(2)20(25-18(26)12-15-8-4-3-5-9-15)21(28)23-13-19(27)24-17-11-7-6-10-16(17)22/h3-11,14,20H,12-13H2,1-2H3,(H,23,28)(H,24,27)(H,25,26).
What are the key properties of N-[2-(2-bromoanilino)-2-oxoethyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide?
N-[2-(2-bromoanilino)-2-oxoethyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide has a molecular weight of 446.35 g/mol, XLogP of 2.89, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromoanilino)-2-oxoethyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide is sourced from PubChem (CID 17475044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).