N-[2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4H-chromen-7-yl]-2-chloroacetamide

C20H17BrClN3O4 — CID 10205969

IUPACN-[2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4H-chromen-7-yl]-2-chloroacetamide
SMILESCOc1cc(C2C(C#N)=C(N)Oc3cc(NC(=O)CCl)ccc32)cc(Br)c1OC
InChIInChI=1S/C20H17BrClN3O4/c1-27-16-6-10(5-14(21)19(16)28-2)18-12-4-3-11(25-17(26)8-22)7-15(12)29-20(24)13(18)9-23/h3-7,18H,8,24H2,1-2H3,(H,25,26)
InChIKeyBUAYGFCILSUDSB-UHFFFAOYSA-N
MW478.73 g/mol
LogP3.86
Rot. Bonds5

About N-[2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4H-chromen-7-yl]-2-chloroacetamide

N-[2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4H-chromen-7-yl]-2-chloroacetamide (PubChem CID 10205969) has the molecular formula C20H17BrClN3O4 and a molecular weight of 478.73 g/mol. Its IUPAC name is N-[2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4H-chromen-7-yl]-2-chloroacetamide.

Molecular Properties

Compound NameN-[2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4H-chromen-7-yl]-2-chloroacetamide
PubChem CID10205969
Molecular FormulaC20H17BrClN3O4
Molecular Weight478.73 g/mol
Exact Mass477.01
IUPAC NameN-[2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4H-chromen-7-yl]-2-chloroacetamide
SMILESCOc1cc(C2C(C#N)=C(N)Oc3cc(NC(=O)CCl)ccc32)cc(Br)c1OC
InChIInChI=1S/C20H17BrClN3O4/c1-27-16-6-10(5-14(21)19(16)28-2)18-12-4-3-11(25-17(26)8-22)7-15(12)29-20(24)13(18)9-23/h3-7,18H,8,24H2,1-2H3,(H,25,26)
InChIKeyBUAYGFCILSUDSB-UHFFFAOYSA-N
XLogP3.86
TPSA106.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.73
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(4S)-2,7-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-chromene-3-carbonitrile
CID 51688662
2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 2943493
ethyl (4R)-6-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 1096082
ethyl 6-amino-4-[3-bromo-4-[2-(4-bromoanilino)-2-oxoethoxy]-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 3999321
2-[2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4,7-dihydropyrano[2,3-e]indol-9-yl]acetamide
CID 69002066
[2-amino-3-[[2,8-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4H-chromen-7-yl]amino]-3-oxopropyl] acetate
CID 59704207
2-amino-7-(dimethylamino)-4-(3,4,5-trimethoxyphenyl)-4H-chromene-3-carbonitrile
CID 10156667
(2S)-2,6-diamino-N-[2,8-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4H-chromen-7-yl]hexanamide
CID 143605920
2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-bromo-6-methoxyphenoxy]-N-(4-bromophenyl)acetamide
CID 4987585
[2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 2-phenoxyacetate
CID 19123435
(4R)-2-amino-4-(3-bromo-4-methoxyphenyl)-7-methoxy-4H-chromene-3-carbonitrile
CID 8613740
[2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 4-fluorobenzoate
CID 19123432

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4H-chromen-7-yl]-2-chloroacetamide?
The IUPAC name of N-[2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4H-chromen-7-yl]-2-chloroacetamide (CID 10205969) is N-[2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4H-chromen-7-yl]-2-chloroacetamide.
What is the SMILES notation for N-[2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4H-chromen-7-yl]-2-chloroacetamide?
The canonical SMILES for N-[2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4H-chromen-7-yl]-2-chloroacetamide is COc1cc(C2C(C#N)=C(N)Oc3cc(NC(=O)CCl)ccc32)cc(Br)c1OC.
What is the InChIKey of N-[2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4H-chromen-7-yl]-2-chloroacetamide?
The InChIKey is BUAYGFCILSUDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrClN3O4/c1-27-16-6-10(5-14(21)19(16)28-2)18-12-4-3-11(25-17(26)8-22)7-15(12)29-20(24)13(18)9-23/h3-7,18H,8,24H2,1-2H3,(H,25,26).
What are the key properties of N-[2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4H-chromen-7-yl]-2-chloroacetamide?
N-[2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4H-chromen-7-yl]-2-chloroacetamide has a molecular weight of 478.73 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4H-chromen-7-yl]-2-chloroacetamide is sourced from PubChem (CID 10205969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).