N-(furan-2-ylmethyl)-3,6,7-trimethyl-N-[(5-piperidin-1-ylfuran-2-yl)methyl]-1-benzofuran-2-carboxamide

C27H30N2O4 — CID 19243847

IUPACN-(furan-2-ylmethyl)-3,6,7-trimethyl-N-[(5-piperidin-1-ylfuran-2-yl)methyl]-1-benzofuran-2-carboxamide
SMILESCc1ccc2c(C)c(C(=O)N(Cc3ccco3)Cc3ccc(N4CCCCC4)o3)oc2c1C
InChIInChI=1S/C27H30N2O4/c1-18-9-11-23-20(3)26(33-25(23)19(18)2)27(30)29(16-21-8-7-15-31-21)17-22-10-12-24(32-22)28-13-5-4-6-14-28/h7-12,15H,4-6,13-14,16-17H2,1-3H3
InChIKeyDEAVDTGWNNALLN-UHFFFAOYSA-N
MW446.55 g/mol
LogP6.38
Rot. Bonds6

About N-(furan-2-ylmethyl)-3,6,7-trimethyl-N-[(5-piperidin-1-ylfuran-2-yl)methyl]-1-benzofuran-2-carboxamide

N-(furan-2-ylmethyl)-3,6,7-trimethyl-N-[(5-piperidin-1-ylfuran-2-yl)methyl]-1-benzofuran-2-carboxamide (PubChem CID 19243847) has the molecular formula C27H30N2O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-3,6,7-trimethyl-N-[(5-piperidin-1-ylfuran-2-yl)methyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-3,6,7-trimethyl-N-[(5-piperidin-1-ylfuran-2-yl)methyl]-1-benzofuran-2-carboxamide
PubChem CID19243847
Molecular FormulaC27H30N2O4
Molecular Weight446.55 g/mol
Exact Mass446.22
IUPAC NameN-(furan-2-ylmethyl)-3,6,7-trimethyl-N-[(5-piperidin-1-ylfuran-2-yl)methyl]-1-benzofuran-2-carboxamide
SMILESCc1ccc2c(C)c(C(=O)N(Cc3ccco3)Cc3ccc(N4CCCCC4)o3)oc2c1C
InChIInChI=1S/C27H30N2O4/c1-18-9-11-23-20(3)26(33-25(23)19(18)2)27(30)29(16-21-8-7-15-31-21)17-22-10-12-24(32-22)28-13-5-4-6-14-28/h7-12,15H,4-6,13-14,16-17H2,1-3H3
InChIKeyDEAVDTGWNNALLN-UHFFFAOYSA-N
XLogP6.38
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-3,6,7-trimethyl-N-[(5-piperidin-1-ylfuran-2-yl)methyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-(furan-2-ylmethyl)-3,6,7-trimethyl-N-[(5-piperidin-1-ylfuran-2-yl)methyl]-1-benzofuran-2-carboxamide (CID 19243847) is N-(furan-2-ylmethyl)-3,6,7-trimethyl-N-[(5-piperidin-1-ylfuran-2-yl)methyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-3,6,7-trimethyl-N-[(5-piperidin-1-ylfuran-2-yl)methyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(furan-2-ylmethyl)-3,6,7-trimethyl-N-[(5-piperidin-1-ylfuran-2-yl)methyl]-1-benzofuran-2-carboxamide is Cc1ccc2c(C)c(C(=O)N(Cc3ccco3)Cc3ccc(N4CCCCC4)o3)oc2c1C.
What is the InChIKey of N-(furan-2-ylmethyl)-3,6,7-trimethyl-N-[(5-piperidin-1-ylfuran-2-yl)methyl]-1-benzofuran-2-carboxamide?
The InChIKey is DEAVDTGWNNALLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O4/c1-18-9-11-23-20(3)26(33-25(23)19(18)2)27(30)29(16-21-8-7-15-31-21)17-22-10-12-24(32-22)28-13-5-4-6-14-28/h7-12,15H,4-6,13-14,16-17H2,1-3H3.
What are the key properties of N-(furan-2-ylmethyl)-3,6,7-trimethyl-N-[(5-piperidin-1-ylfuran-2-yl)methyl]-1-benzofuran-2-carboxamide?
N-(furan-2-ylmethyl)-3,6,7-trimethyl-N-[(5-piperidin-1-ylfuran-2-yl)methyl]-1-benzofuran-2-carboxamide has a molecular weight of 446.55 g/mol, XLogP of 6.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-3,6,7-trimethyl-N-[(5-piperidin-1-ylfuran-2-yl)methyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19243847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).