N-(4-acetamidophenyl)-N-[2-(cyclopentylamino)-1-(2,3-dimethoxyphenyl)-2-oxoethyl]furan-2-carboxamide

C28H31N3O6 — CID 3196751

IUPACN-(4-acetamidophenyl)-N-[2-(cyclopentylamino)-1-(2,3-dimethoxyphenyl)-2-oxoethyl]furan-2-carboxamide
SMILESCOc1cccc(C(C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc(NC(C)=O)cc2)c1OC
InChIInChI=1S/C28H31N3O6/c1-18(32)29-20-13-15-21(16-14-20)31(28(34)24-12-7-17-37-24)25(27(33)30-19-8-4-5-9-19)22-10-6-11-23(35-2)26(22)36-3/h6-7,10-17,19,25H,4-5,8-9H2,1-3H3,(H,29,32)(H,30,33)
InChIKeyOVSLZIDVEOMVRE-UHFFFAOYSA-N
MW505.57 g/mol
LogP4.70
Rot. Bonds9

About N-(4-acetamidophenyl)-N-[2-(cyclopentylamino)-1-(2,3-dimethoxyphenyl)-2-oxoethyl]furan-2-carboxamide

N-(4-acetamidophenyl)-N-[2-(cyclopentylamino)-1-(2,3-dimethoxyphenyl)-2-oxoethyl]furan-2-carboxamide (PubChem CID 3196751) has the molecular formula C28H31N3O6 and a molecular weight of 505.57 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-N-[2-(cyclopentylamino)-1-(2,3-dimethoxyphenyl)-2-oxoethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-N-[2-(cyclopentylamino)-1-(2,3-dimethoxyphenyl)-2-oxoethyl]furan-2-carboxamide
PubChem CID3196751
Molecular FormulaC28H31N3O6
Molecular Weight505.57 g/mol
Exact Mass505.22
IUPAC NameN-(4-acetamidophenyl)-N-[2-(cyclopentylamino)-1-(2,3-dimethoxyphenyl)-2-oxoethyl]furan-2-carboxamide
SMILESCOc1cccc(C(C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc(NC(C)=O)cc2)c1OC
InChIInChI=1S/C28H31N3O6/c1-18(32)29-20-13-15-21(16-14-20)31(28(34)24-12-7-17-37-24)25(27(33)30-19-8-4-5-9-19)22-10-6-11-23(35-2)26(22)36-3/h6-7,10-17,19,25H,4-5,8-9H2,1-3H3,(H,29,32)(H,30,33)
InChIKeyOVSLZIDVEOMVRE-UHFFFAOYSA-N
XLogP4.70
TPSA110.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.57
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-N-[2-(cyclopentylamino)-1-(2,3-dimethoxyphenyl)-2-oxoethyl]furan-2-carboxamide?
The IUPAC name of N-(4-acetamidophenyl)-N-[2-(cyclopentylamino)-1-(2,3-dimethoxyphenyl)-2-oxoethyl]furan-2-carboxamide (CID 3196751) is N-(4-acetamidophenyl)-N-[2-(cyclopentylamino)-1-(2,3-dimethoxyphenyl)-2-oxoethyl]furan-2-carboxamide.
What is the SMILES notation for N-(4-acetamidophenyl)-N-[2-(cyclopentylamino)-1-(2,3-dimethoxyphenyl)-2-oxoethyl]furan-2-carboxamide?
The canonical SMILES for N-(4-acetamidophenyl)-N-[2-(cyclopentylamino)-1-(2,3-dimethoxyphenyl)-2-oxoethyl]furan-2-carboxamide is COc1cccc(C(C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc(NC(C)=O)cc2)c1OC.
What is the InChIKey of N-(4-acetamidophenyl)-N-[2-(cyclopentylamino)-1-(2,3-dimethoxyphenyl)-2-oxoethyl]furan-2-carboxamide?
The InChIKey is OVSLZIDVEOMVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O6/c1-18(32)29-20-13-15-21(16-14-20)31(28(34)24-12-7-17-37-24)25(27(33)30-19-8-4-5-9-19)22-10-6-11-23(35-2)26(22)36-3/h6-7,10-17,19,25H,4-5,8-9H2,1-3H3,(H,29,32)(H,30,33).
What are the key properties of N-(4-acetamidophenyl)-N-[2-(cyclopentylamino)-1-(2,3-dimethoxyphenyl)-2-oxoethyl]furan-2-carboxamide?
N-(4-acetamidophenyl)-N-[2-(cyclopentylamino)-1-(2,3-dimethoxyphenyl)-2-oxoethyl]furan-2-carboxamide has a molecular weight of 505.57 g/mol, XLogP of 4.70, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-N-[2-(cyclopentylamino)-1-(2,3-dimethoxyphenyl)-2-oxoethyl]furan-2-carboxamide is sourced from PubChem (CID 3196751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).