[3-[(3-aminophenyl)methyl]-6-chloro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate

C20H19ClN2O4 — CID 59139113

IUPAC[3-[(3-aminophenyl)methyl]-6-chloro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
SMILESCc1c(Cc2cccc(N)c2)c(=O)oc2cc(OC(=O)N(C)C)c(Cl)cc12
InChIInChI=1S/C20H19ClN2O4/c1-11-14-9-16(21)18(27-20(25)23(2)3)10-17(14)26-19(24)15(11)8-12-5-4-6-13(22)7-12/h4-7,9-10H,8,22H2,1-3H3
InChIKeyRSMXRBHNKITPCM-UHFFFAOYSA-N
MW386.84 g/mol
LogP3.99
Rot. Bonds3

About [3-[(3-aminophenyl)methyl]-6-chloro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate

[3-[(3-aminophenyl)methyl]-6-chloro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate (PubChem CID 59139113) has the molecular formula C20H19ClN2O4 and a molecular weight of 386.84 g/mol. Its IUPAC name is [3-[(3-aminophenyl)methyl]-6-chloro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[3-[(3-aminophenyl)methyl]-6-chloro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
PubChem CID59139113
Molecular FormulaC20H19ClN2O4
Molecular Weight386.84 g/mol
Exact Mass386.10
IUPAC Name[3-[(3-aminophenyl)methyl]-6-chloro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
SMILESCc1c(Cc2cccc(N)c2)c(=O)oc2cc(OC(=O)N(C)C)c(Cl)cc12
InChIInChI=1S/C20H19ClN2O4/c1-11-14-9-16(21)18(27-20(25)23(2)3)10-17(14)26-19(24)15(11)8-12-5-4-6-13(22)7-12/h4-7,9-10H,8,22H2,1-3H3
InChIKeyRSMXRBHNKITPCM-UHFFFAOYSA-N
XLogP3.99
TPSA85.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(3-aminophenyl)methyl]-6-chloro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate?
The IUPAC name of [3-[(3-aminophenyl)methyl]-6-chloro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate (CID 59139113) is [3-[(3-aminophenyl)methyl]-6-chloro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [3-[(3-aminophenyl)methyl]-6-chloro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate?
The canonical SMILES for [3-[(3-aminophenyl)methyl]-6-chloro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate is Cc1c(Cc2cccc(N)c2)c(=O)oc2cc(OC(=O)N(C)C)c(Cl)cc12.
What is the InChIKey of [3-[(3-aminophenyl)methyl]-6-chloro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate?
The InChIKey is RSMXRBHNKITPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O4/c1-11-14-9-16(21)18(27-20(25)23(2)3)10-17(14)26-19(24)15(11)8-12-5-4-6-13(22)7-12/h4-7,9-10H,8,22H2,1-3H3.
What are the key properties of [3-[(3-aminophenyl)methyl]-6-chloro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate?
[3-[(3-aminophenyl)methyl]-6-chloro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate has a molecular weight of 386.84 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-aminophenyl)methyl]-6-chloro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 59139113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).