2-[3-[(3-aminophenyl)methyl]-6-chloro-2-oxochromen-4-yl]-N,N-dimethylacetamide

C20H19ClN2O3 — CID 123879794

IUPAC2-[3-[(3-aminophenyl)methyl]-6-chloro-2-oxochromen-4-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)Cc1c(Cc2cccc(N)c2)c(=O)oc2ccc(Cl)cc12
InChIInChI=1S/C20H19ClN2O3/c1-23(2)19(24)11-15-16-10-13(21)6-7-18(16)26-20(25)17(15)9-12-4-3-5-14(22)8-12/h3-8,10H,9,11,22H2,1-2H3
InChIKeyWNSBKGJJNHAPPQ-UHFFFAOYSA-N
MW370.84 g/mol
LogP3.25
Rot. Bonds4

About 2-[3-[(3-aminophenyl)methyl]-6-chloro-2-oxochromen-4-yl]-N,N-dimethylacetamide

2-[3-[(3-aminophenyl)methyl]-6-chloro-2-oxochromen-4-yl]-N,N-dimethylacetamide (PubChem CID 123879794) has the molecular formula C20H19ClN2O3 and a molecular weight of 370.84 g/mol. Its IUPAC name is 2-[3-[(3-aminophenyl)methyl]-6-chloro-2-oxochromen-4-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[3-[(3-aminophenyl)methyl]-6-chloro-2-oxochromen-4-yl]-N,N-dimethylacetamide
PubChem CID123879794
Molecular FormulaC20H19ClN2O3
Molecular Weight370.84 g/mol
Exact Mass370.11
IUPAC Name2-[3-[(3-aminophenyl)methyl]-6-chloro-2-oxochromen-4-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)Cc1c(Cc2cccc(N)c2)c(=O)oc2ccc(Cl)cc12
InChIInChI=1S/C20H19ClN2O3/c1-23(2)19(24)11-15-16-10-13(21)6-7-18(16)26-20(25)17(15)9-12-4-3-5-14(22)8-12/h3-8,10H,9,11,22H2,1-2H3
InChIKeyWNSBKGJJNHAPPQ-UHFFFAOYSA-N
XLogP3.25
TPSA76.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.84
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-aminophenyl)methyl]-6-fluoro-4-(fluoromethyl)chromen-2-one
CID 123738434
[3-[(3-aminophenyl)methyl]-6-chloro-2-oxo-4-(2-oxopropyl)chromen-7-yl] N-methylcarbamate
CID 143523034
3-[(3-aminophenyl)methyl]-6-fluoro-4-methylchromen-2-one
CID 123603807
3-[(3-aminophenyl)methyl]-4-methyl-2-oxochromene-6-carbonitrile
CID 123846534
6-chloro-N-[2-(dimethylamino)-2-oxoethyl]-4-oxochromene-2-carboxamide
CID 9481083
[4-(2-amino-2-oxoethyl)-6-chloro-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 59139338
6-chloro-3-[(2,6-dichlorophenyl)methyl]-4-methylchromen-2-one
CID 91543983
ethyl 2-(6-chloro-2-oxo-4-phenylchromen-3-yl)acetate
CID 54435125
3-[(3-aminophenyl)methyl]-6-chloro-7-[(3E,5E)-6-methoxyhepta-1,3,5-trien-4-yl]-4-methylchromen-2-one;ethane
CID 143523159
3-[(3-aminophenyl)methyl]-6-chloro-4-methyl-7-pyrimidin-2-yloxychromen-2-one
CID 59139423
6-chloro-4-hydroxy-3-(2-hydroxyethyl)chromen-2-one
CID 54678507
[2-(dimethylamino)-2-oxoethyl] 2-(3-aminophenyl)acetate
CID 62499868

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-aminophenyl)methyl]-6-chloro-2-oxochromen-4-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[3-[(3-aminophenyl)methyl]-6-chloro-2-oxochromen-4-yl]-N,N-dimethylacetamide (CID 123879794) is 2-[3-[(3-aminophenyl)methyl]-6-chloro-2-oxochromen-4-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[3-[(3-aminophenyl)methyl]-6-chloro-2-oxochromen-4-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[3-[(3-aminophenyl)methyl]-6-chloro-2-oxochromen-4-yl]-N,N-dimethylacetamide is CN(C)C(=O)Cc1c(Cc2cccc(N)c2)c(=O)oc2ccc(Cl)cc12.
What is the InChIKey of 2-[3-[(3-aminophenyl)methyl]-6-chloro-2-oxochromen-4-yl]-N,N-dimethylacetamide?
The InChIKey is WNSBKGJJNHAPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O3/c1-23(2)19(24)11-15-16-10-13(21)6-7-18(16)26-20(25)17(15)9-12-4-3-5-14(22)8-12/h3-8,10H,9,11,22H2,1-2H3.
What are the key properties of 2-[3-[(3-aminophenyl)methyl]-6-chloro-2-oxochromen-4-yl]-N,N-dimethylacetamide?
2-[3-[(3-aminophenyl)methyl]-6-chloro-2-oxochromen-4-yl]-N,N-dimethylacetamide has a molecular weight of 370.84 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-aminophenyl)methyl]-6-chloro-2-oxochromen-4-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 123879794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).