N-(2-bromoprop-2-enyl)-2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]acetamide

C17H18BrN5O — CID 87743516

IUPACN-(2-bromoprop-2-enyl)-2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]acetamide
SMILESC=C(Br)CNC(=O)CN(Cc1cncn1C)c1ccc(C#N)cc1
InChIInChI=1S/C17H18BrN5O/c1-13(18)8-21-17(24)11-23(10-16-9-20-12-22(16)2)15-5-3-14(7-19)4-6-15/h3-6,9,12H,1,8,10-11H2,2H3,(H,21,24)
InChIKeyIRJFZBOBSYFMNG-UHFFFAOYSA-N
MW388.27 g/mol
LogP2.32
Rot. Bonds7

About N-(2-bromoprop-2-enyl)-2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]acetamide

N-(2-bromoprop-2-enyl)-2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]acetamide (PubChem CID 87743516) has the molecular formula C17H18BrN5O and a molecular weight of 388.27 g/mol. Its IUPAC name is N-(2-bromoprop-2-enyl)-2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]acetamide.

Molecular Properties

Compound NameN-(2-bromoprop-2-enyl)-2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]acetamide
PubChem CID87743516
Molecular FormulaC17H18BrN5O
Molecular Weight388.27 g/mol
Exact Mass387.07
IUPAC NameN-(2-bromoprop-2-enyl)-2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]acetamide
SMILESC=C(Br)CNC(=O)CN(Cc1cncn1C)c1ccc(C#N)cc1
InChIInChI=1S/C17H18BrN5O/c1-13(18)8-21-17(24)11-23(10-16-9-20-12-22(16)2)15-5-3-14(7-19)4-6-15/h3-6,9,12H,1,8,10-11H2,2H3,(H,21,24)
InChIKeyIRJFZBOBSYFMNG-UHFFFAOYSA-N
XLogP2.32
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.27
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]cyclohexanecarboxamide
CID 69234282
1-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]pentane-3-sulfonamide
CID 123335051
2-[4-[3-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]propyl]phenyl]benzamide
CID 118542065
N-(2-bromoprop-2-enyl)-2-(4-cyanophenoxy)acetamide
CID 113227551
2-[carboxymethyl-[(3-methylimidazol-4-yl)methyl]amino]acetic acid
CID 66116320
tert-butyl 4-[[3-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]propyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]piperidine-1-carboxylate
CID 25053322
4-[3-(4-bromophenyl)propyl-[(3-methylimidazol-4-yl)methyl]amino]-3-fluorobenzonitrile
CID 118548106
2-[(3-methylimidazol-4-yl)methyl-prop-2-enylamino]acetic acid
CID 79276878
N-(4-cyanophenyl)-2-(N-ethyl-3,4-difluoroanilino)acetamide
CID 112843076
4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzonitrile
CID 55025728
N-benzyl-2-(4-cyano-N-methylanilino)acetamide
CID 62982094
4-[(4-cyano-N-ethylanilino)methyl]-N,N-dimethylbenzamide
CID 133384325

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoprop-2-enyl)-2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]acetamide?
The IUPAC name of N-(2-bromoprop-2-enyl)-2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]acetamide (CID 87743516) is N-(2-bromoprop-2-enyl)-2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]acetamide.
What is the SMILES notation for N-(2-bromoprop-2-enyl)-2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]acetamide?
The canonical SMILES for N-(2-bromoprop-2-enyl)-2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]acetamide is C=C(Br)CNC(=O)CN(Cc1cncn1C)c1ccc(C#N)cc1.
What is the InChIKey of N-(2-bromoprop-2-enyl)-2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]acetamide?
The InChIKey is IRJFZBOBSYFMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN5O/c1-13(18)8-21-17(24)11-23(10-16-9-20-12-22(16)2)15-5-3-14(7-19)4-6-15/h3-6,9,12H,1,8,10-11H2,2H3,(H,21,24).
What are the key properties of N-(2-bromoprop-2-enyl)-2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]acetamide?
N-(2-bromoprop-2-enyl)-2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]acetamide has a molecular weight of 388.27 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoprop-2-enyl)-2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]acetamide is sourced from PubChem (CID 87743516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).