N-[2-(4-methyl-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]furan-2-carboxamide

C27H29N3O5 — CID 648688

IUPACN-[2-(4-methyl-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]furan-2-carboxamide
SMILESCc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NCC2CCCO2)c2ccccc2)cc1
InChIInChI=1S/C27H29N3O5/c1-19-11-13-21(14-12-19)30(24(31)18-29-26(32)23-10-6-16-35-23)25(20-7-3-2-4-8-20)27(33)28-17-22-9-5-15-34-22/h2-4,6-8,10-14,16,22,25H,5,9,15,17-18H2,1H3,(H,28,33)(H,29,32)
InChIKeyLIEWIHPFPNEBSI-UHFFFAOYSA-N
MW475.55 g/mol
LogP3.39
Rot. Bonds9

About N-[2-(4-methyl-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]furan-2-carboxamide

N-[2-(4-methyl-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]furan-2-carboxamide (PubChem CID 648688) has the molecular formula C27H29N3O5 and a molecular weight of 475.55 g/mol. Its IUPAC name is N-[2-(4-methyl-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methyl-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]furan-2-carboxamide
PubChem CID648688
Molecular FormulaC27H29N3O5
Molecular Weight475.55 g/mol
Exact Mass475.21
IUPAC NameN-[2-(4-methyl-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]furan-2-carboxamide
SMILESCc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NCC2CCCO2)c2ccccc2)cc1
InChIInChI=1S/C27H29N3O5/c1-19-11-13-21(14-12-19)30(24(31)18-29-26(32)23-10-6-16-35-23)25(20-7-3-2-4-8-20)27(33)28-17-22-9-5-15-34-22/h2-4,6-8,10-14,16,22,25H,5,9,15,17-18H2,1H3,(H,28,33)(H,29,32)
InChIKeyLIEWIHPFPNEBSI-UHFFFAOYSA-N
XLogP3.39
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methyl-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]furan-2-carboxamide?
The IUPAC name of N-[2-(4-methyl-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]furan-2-carboxamide (CID 648688) is N-[2-(4-methyl-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]furan-2-carboxamide.
What is the SMILES notation for N-[2-(4-methyl-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]furan-2-carboxamide?
The canonical SMILES for N-[2-(4-methyl-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]furan-2-carboxamide is Cc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NCC2CCCO2)c2ccccc2)cc1.
What is the InChIKey of N-[2-(4-methyl-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]furan-2-carboxamide?
The InChIKey is LIEWIHPFPNEBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5/c1-19-11-13-21(14-12-19)30(24(31)18-29-26(32)23-10-6-16-35-23)25(20-7-3-2-4-8-20)27(33)28-17-22-9-5-15-34-22/h2-4,6-8,10-14,16,22,25H,5,9,15,17-18H2,1H3,(H,28,33)(H,29,32).
What are the key properties of N-[2-(4-methyl-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]furan-2-carboxamide?
N-[2-(4-methyl-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]furan-2-carboxamide has a molecular weight of 475.55 g/mol, XLogP of 3.39, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methyl-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]furan-2-carboxamide is sourced from PubChem (CID 648688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).