N-(2-benzoyl-4-chlorophenyl)-N-(2-bromoprop-2-enyl)-2-(1-cyanopropan-2-ylamino)acetamide

C22H21BrClN3O2 — CID 88843401

IUPACN-(2-benzoyl-4-chlorophenyl)-N-(2-bromoprop-2-enyl)-2-(1-cyanopropan-2-ylamino)acetamide
SMILESC=C(Br)CN(C(=O)CNC(C)CC#N)c1ccc(Cl)cc1C(=O)c1ccccc1
InChIInChI=1S/C22H21BrClN3O2/c1-15(23)14-27(21(28)13-26-16(2)10-11-25)20-9-8-18(24)12-19(20)22(29)17-6-4-3-5-7-17/h3-9,12,16,26H,1,10,13-14H2,2H3
InChIKeyPGJYMCKWBCNRSC-UHFFFAOYSA-N
MW474.79 g/mol
LogP4.70
Rot. Bonds9

About N-(2-benzoyl-4-chlorophenyl)-N-(2-bromoprop-2-enyl)-2-(1-cyanopropan-2-ylamino)acetamide

N-(2-benzoyl-4-chlorophenyl)-N-(2-bromoprop-2-enyl)-2-(1-cyanopropan-2-ylamino)acetamide (PubChem CID 88843401) has the molecular formula C22H21BrClN3O2 and a molecular weight of 474.79 g/mol. Its IUPAC name is N-(2-benzoyl-4-chlorophenyl)-N-(2-bromoprop-2-enyl)-2-(1-cyanopropan-2-ylamino)acetamide.

Molecular Properties

Compound NameN-(2-benzoyl-4-chlorophenyl)-N-(2-bromoprop-2-enyl)-2-(1-cyanopropan-2-ylamino)acetamide
PubChem CID88843401
Molecular FormulaC22H21BrClN3O2
Molecular Weight474.79 g/mol
Exact Mass473.05
IUPAC NameN-(2-benzoyl-4-chlorophenyl)-N-(2-bromoprop-2-enyl)-2-(1-cyanopropan-2-ylamino)acetamide
SMILESC=C(Br)CN(C(=O)CNC(C)CC#N)c1ccc(Cl)cc1C(=O)c1ccccc1
InChIInChI=1S/C22H21BrClN3O2/c1-15(23)14-27(21(28)13-26-16(2)10-11-25)20-9-8-18(24)12-19(20)22(29)17-6-4-3-5-7-17/h3-9,12,16,26H,1,10,13-14H2,2H3
InChIKeyPGJYMCKWBCNRSC-UHFFFAOYSA-N
XLogP4.70
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.79
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-benzoyl-4-chlorophenyl)-N-bromoacetamide
CID 154157817
N-(2-benzoyl-4-chlorophenyl)-N-chloroacetamide
CID 139392236
2-amino-N-[2-(2-benzoyl-4-chloro-N-propan-2-ylanilino)acetyl]acetamide
CID 3057617
5-chloro-N-(1-cyanopropan-2-yl)-2-fluorobenzamide
CID 62090270
(2S)-2-amino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)acetyl]-3-methylbutanamide;oxalic acid
CID 90475753
[[5-chloro-2-[(2-methoxy-2-oxoethyl)-[(3R)-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]phenyl]-phenylmethylidene]-methylideneazanium
CID 170232832
(2S)-2-amino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)acetyl]-3-phenylpropanamide
CID 3042184
(2S)-2-amino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)acetyl]-4-methylpentanamide
CID 54068731
2-amino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)acetyl]acetamide;hydrobromide
CID 70561655
(2R)-2-[[2-[N-(cyanomethyl)anilino]-2-oxoethyl]amino]propanoic acid
CID 83194262
N-(2-benzoyl-4-chlorophenyl)-2-[cyclohexyl(propan-2-yl)amino]-N-methylacetamide;hydrochloride
CID 3053911
(2S)-2-amino-N-[(2S)-1-(2-benzoyl-4-chloro-N-methylanilino)-1-oxopropan-2-yl]-3-phenylpropanamide;hydrochloride
CID 70563004

Frequently Asked Questions

What is the IUPAC name of N-(2-benzoyl-4-chlorophenyl)-N-(2-bromoprop-2-enyl)-2-(1-cyanopropan-2-ylamino)acetamide?
The IUPAC name of N-(2-benzoyl-4-chlorophenyl)-N-(2-bromoprop-2-enyl)-2-(1-cyanopropan-2-ylamino)acetamide (CID 88843401) is N-(2-benzoyl-4-chlorophenyl)-N-(2-bromoprop-2-enyl)-2-(1-cyanopropan-2-ylamino)acetamide.
What is the SMILES notation for N-(2-benzoyl-4-chlorophenyl)-N-(2-bromoprop-2-enyl)-2-(1-cyanopropan-2-ylamino)acetamide?
The canonical SMILES for N-(2-benzoyl-4-chlorophenyl)-N-(2-bromoprop-2-enyl)-2-(1-cyanopropan-2-ylamino)acetamide is C=C(Br)CN(C(=O)CNC(C)CC#N)c1ccc(Cl)cc1C(=O)c1ccccc1.
What is the InChIKey of N-(2-benzoyl-4-chlorophenyl)-N-(2-bromoprop-2-enyl)-2-(1-cyanopropan-2-ylamino)acetamide?
The InChIKey is PGJYMCKWBCNRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrClN3O2/c1-15(23)14-27(21(28)13-26-16(2)10-11-25)20-9-8-18(24)12-19(20)22(29)17-6-4-3-5-7-17/h3-9,12,16,26H,1,10,13-14H2,2H3.
What are the key properties of N-(2-benzoyl-4-chlorophenyl)-N-(2-bromoprop-2-enyl)-2-(1-cyanopropan-2-ylamino)acetamide?
N-(2-benzoyl-4-chlorophenyl)-N-(2-bromoprop-2-enyl)-2-(1-cyanopropan-2-ylamino)acetamide has a molecular weight of 474.79 g/mol, XLogP of 4.70, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzoyl-4-chlorophenyl)-N-(2-bromoprop-2-enyl)-2-(1-cyanopropan-2-ylamino)acetamide is sourced from PubChem (CID 88843401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).