N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methoxy-2-oxochromene-3-carboxamide

C21H21NO6 — CID 2235367

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-6-methoxy-2-oxochromene-3-carboxamide
SMILESCOc1ccc2oc(=O)c(C(=O)NCCc3ccc(OC)c(OC)c3)cc2c1
InChIInChI=1S/C21H21NO6/c1-25-15-5-7-17-14(11-15)12-16(21(24)28-17)20(23)22-9-8-13-4-6-18(26-2)19(10-13)27-3/h4-7,10-12H,8-9H2,1-3H3,(H,22,23)
InChIKeyPACJODMVRPKESR-UHFFFAOYSA-N
MW383.40 g/mol
LogP2.79
Rot. Bonds7

About N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methoxy-2-oxochromene-3-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methoxy-2-oxochromene-3-carboxamide (PubChem CID 2235367) has the molecular formula C21H21NO6 and a molecular weight of 383.40 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methoxy-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-6-methoxy-2-oxochromene-3-carboxamide
PubChem CID2235367
Molecular FormulaC21H21NO6
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-6-methoxy-2-oxochromene-3-carboxamide
SMILESCOc1ccc2oc(=O)c(C(=O)NCCc3ccc(OC)c(OC)c3)cc2c1
InChIInChI=1S/C21H21NO6/c1-25-15-5-7-17-14(11-15)12-16(21(24)28-17)20(23)22-9-8-13-4-6-18(26-2)19(10-13)27-3/h4-7,10-12H,8-9H2,1-3H3,(H,22,23)
InChIKeyPACJODMVRPKESR-UHFFFAOYSA-N
XLogP2.79
TPSA87.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Rubemamine
CID 1042026
2-oxo-N-(2-phenylethyl)-2H-chromene-3-carboxamide
CID 728535
3-(3,4-Dimethoxyphenyl)-N-(2-(3,4-dimethoxyphenyl)ethyl)-2-propenamide
CID 1042025
4-{(1e)-3-Oxo-3-[(2-Phenylethyl)amino]prop-1-En-1-Yl}-1,2-Phenylene Diacetate
CID 11957394
8-methoxy-2-oxo-N-(2-phenylethyl)-2H-chromene-3-carboxamide
CID 712647
(2E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 707185
Syncarpamide
CID 11753871
N-[2-(4-methoxyphenyl)ethyl]-2-oxo-2H-chromene-3-carboxamide
CID 869121
N-[2-(4-fluorophenyl)ethyl]-2-oxo-2H-chromene-3-carboxamide
CID 1244317
8-methoxy-2-oxo-N-prop-2-enylchromene-3-carboxamide
CID 2146230
6-methoxy-2-oxo-N-(1-phenylethyl)-2H-chromene-3-carboxamide
CID 2880837
3-(1-azocanylcarbonyl)-8-methoxy-2H-chromen-2-one
CID 6471057

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methoxy-2-oxochromene-3-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methoxy-2-oxochromene-3-carboxamide (CID 2235367) is N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methoxy-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methoxy-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methoxy-2-oxochromene-3-carboxamide is COc1ccc2oc(=O)c(C(=O)NCCc3ccc(OC)c(OC)c3)cc2c1.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methoxy-2-oxochromene-3-carboxamide?
The InChIKey is PACJODMVRPKESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO6/c1-25-15-5-7-17-14(11-15)12-16(21(24)28-17)20(23)22-9-8-13-4-6-18(26-2)19(10-13)27-3/h4-7,10-12H,8-9H2,1-3H3,(H,22,23).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methoxy-2-oxochromene-3-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methoxy-2-oxochromene-3-carboxamide has a molecular weight of 383.40 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methoxy-2-oxochromene-3-carboxamide is sourced from PubChem (CID 2235367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).