N-[2-[(7-methoxy-1-benzofuran-2-yl)methyl-methylamino]ethyl]adamantane-1-carboxamide

C24H32N2O3 — CID 54533758

IUPACN-[2-[(7-methoxy-1-benzofuran-2-yl)methyl-methylamino]ethyl]adamantane-1-carboxamide
SMILESCOc1cccc2cc(CN(C)CCNC(=O)C34CC5CC(CC(C5)C3)C4)oc12
InChIInChI=1S/C24H32N2O3/c1-26(15-20-11-19-4-3-5-21(28-2)22(19)29-20)7-6-25-23(27)24-12-16-8-17(13-24)10-18(9-16)14-24/h3-5,11,16-18H,6-10,12-15H2,1-2H3,(H,25,27)
InChIKeyYYJFQFUJYFSJDF-UHFFFAOYSA-N
MW396.53 g/mol
LogP4.21
Rot. Bonds7

About N-[2-[(7-methoxy-1-benzofuran-2-yl)methyl-methylamino]ethyl]adamantane-1-carboxamide

N-[2-[(7-methoxy-1-benzofuran-2-yl)methyl-methylamino]ethyl]adamantane-1-carboxamide (PubChem CID 54533758) has the molecular formula C24H32N2O3 and a molecular weight of 396.53 g/mol. Its IUPAC name is N-[2-[(7-methoxy-1-benzofuran-2-yl)methyl-methylamino]ethyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[2-[(7-methoxy-1-benzofuran-2-yl)methyl-methylamino]ethyl]adamantane-1-carboxamide
PubChem CID54533758
Molecular FormulaC24H32N2O3
Molecular Weight396.53 g/mol
Exact Mass396.24
IUPAC NameN-[2-[(7-methoxy-1-benzofuran-2-yl)methyl-methylamino]ethyl]adamantane-1-carboxamide
SMILESCOc1cccc2cc(CN(C)CCNC(=O)C34CC5CC(CC(C5)C3)C4)oc12
InChIInChI=1S/C24H32N2O3/c1-26(15-20-11-19-4-3-5-21(28-2)22(19)29-20)7-6-25-23(27)24-12-16-8-17(13-24)10-18(9-16)14-24/h3-5,11,16-18H,6-10,12-15H2,1-2H3,(H,25,27)
InChIKeyYYJFQFUJYFSJDF-UHFFFAOYSA-N
XLogP4.21
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(7-methoxy-1-benzofuran-2-yl)methyl-methylamino]ethyl]adamantane-1-carboxamide?
The IUPAC name of N-[2-[(7-methoxy-1-benzofuran-2-yl)methyl-methylamino]ethyl]adamantane-1-carboxamide (CID 54533758) is N-[2-[(7-methoxy-1-benzofuran-2-yl)methyl-methylamino]ethyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[2-[(7-methoxy-1-benzofuran-2-yl)methyl-methylamino]ethyl]adamantane-1-carboxamide?
The canonical SMILES for N-[2-[(7-methoxy-1-benzofuran-2-yl)methyl-methylamino]ethyl]adamantane-1-carboxamide is COc1cccc2cc(CN(C)CCNC(=O)C34CC5CC(CC(C5)C3)C4)oc12.
What is the InChIKey of N-[2-[(7-methoxy-1-benzofuran-2-yl)methyl-methylamino]ethyl]adamantane-1-carboxamide?
The InChIKey is YYJFQFUJYFSJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O3/c1-26(15-20-11-19-4-3-5-21(28-2)22(19)29-20)7-6-25-23(27)24-12-16-8-17(13-24)10-18(9-16)14-24/h3-5,11,16-18H,6-10,12-15H2,1-2H3,(H,25,27).
What are the key properties of N-[2-[(7-methoxy-1-benzofuran-2-yl)methyl-methylamino]ethyl]adamantane-1-carboxamide?
N-[2-[(7-methoxy-1-benzofuran-2-yl)methyl-methylamino]ethyl]adamantane-1-carboxamide has a molecular weight of 396.53 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(7-methoxy-1-benzofuran-2-yl)methyl-methylamino]ethyl]adamantane-1-carboxamide is sourced from PubChem (CID 54533758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).