N-[3-(3,4-dimethoxyanilino)-3-oxopropyl]furan-2-carboxamide

C16H18N2O5 — CID 9403695

IUPACN-[3-(3,4-dimethoxyanilino)-3-oxopropyl]furan-2-carboxamide
SMILESCOc1ccc(NC(=O)CCNC(=O)c2ccco2)cc1OC
InChIInChI=1S/C16H18N2O5/c1-21-12-6-5-11(10-14(12)22-2)18-15(19)7-8-17-16(20)13-4-3-9-23-13/h3-6,9-10H,7-8H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyAGSMBWJGTOVINL-UHFFFAOYSA-N
MW318.33 g/mol
LogP2.06
Rot. Bonds7

About N-[3-(3,4-dimethoxyanilino)-3-oxopropyl]furan-2-carboxamide

N-[3-(3,4-dimethoxyanilino)-3-oxopropyl]furan-2-carboxamide (PubChem CID 9403695) has the molecular formula C16H18N2O5 and a molecular weight of 318.33 g/mol. Its IUPAC name is N-[3-(3,4-dimethoxyanilino)-3-oxopropyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-(3,4-dimethoxyanilino)-3-oxopropyl]furan-2-carboxamide
PubChem CID9403695
Molecular FormulaC16H18N2O5
Molecular Weight318.33 g/mol
Exact Mass318.12
IUPAC NameN-[3-(3,4-dimethoxyanilino)-3-oxopropyl]furan-2-carboxamide
SMILESCOc1ccc(NC(=O)CCNC(=O)c2ccco2)cc1OC
InChIInChI=1S/C16H18N2O5/c1-21-12-6-5-11(10-14(12)22-2)18-15(19)7-8-17-16(20)13-4-3-9-23-13/h3-6,9-10H,7-8H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyAGSMBWJGTOVINL-UHFFFAOYSA-N
XLogP2.06
TPSA89.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dimethoxyanilino)-3-oxopropyl]furan-2-carboxamide?
The IUPAC name of N-[3-(3,4-dimethoxyanilino)-3-oxopropyl]furan-2-carboxamide (CID 9403695) is N-[3-(3,4-dimethoxyanilino)-3-oxopropyl]furan-2-carboxamide.
What is the SMILES notation for N-[3-(3,4-dimethoxyanilino)-3-oxopropyl]furan-2-carboxamide?
The canonical SMILES for N-[3-(3,4-dimethoxyanilino)-3-oxopropyl]furan-2-carboxamide is COc1ccc(NC(=O)CCNC(=O)c2ccco2)cc1OC.
What is the InChIKey of N-[3-(3,4-dimethoxyanilino)-3-oxopropyl]furan-2-carboxamide?
The InChIKey is AGSMBWJGTOVINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5/c1-21-12-6-5-11(10-14(12)22-2)18-15(19)7-8-17-16(20)13-4-3-9-23-13/h3-6,9-10H,7-8H2,1-2H3,(H,17,20)(H,18,19).
What are the key properties of N-[3-(3,4-dimethoxyanilino)-3-oxopropyl]furan-2-carboxamide?
N-[3-(3,4-dimethoxyanilino)-3-oxopropyl]furan-2-carboxamide has a molecular weight of 318.33 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dimethoxyanilino)-3-oxopropyl]furan-2-carboxamide is sourced from PubChem (CID 9403695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).