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

C22H27FN2O2 — CID 54096773

IUPACN-[2-[(7-fluoro-1-benzofuran-2-yl)methylamino]ethyl]adamantane-1-carboxamide
SMILESO=C(NCCNCc1cc2cccc(F)c2o1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H27FN2O2/c23-19-3-1-2-17-9-18(27-20(17)19)13-24-4-5-25-21(26)22-10-14-6-15(11-22)8-16(7-14)12-22/h1-3,9,14-16,24H,4-8,10-13H2,(H,25,26)
InChIKeyMXQSCDSSGYHMOP-UHFFFAOYSA-N
MW370.47 g/mol
LogP3.99
Rot. Bonds6

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

N-[2-[(7-fluoro-1-benzofuran-2-yl)methylamino]ethyl]adamantane-1-carboxamide (PubChem CID 54096773) has the molecular formula C22H27FN2O2 and a molecular weight of 370.47 g/mol. Its IUPAC name is N-[2-[(7-fluoro-1-benzofuran-2-yl)methylamino]ethyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[2-[(7-fluoro-1-benzofuran-2-yl)methylamino]ethyl]adamantane-1-carboxamide
PubChem CID54096773
Molecular FormulaC22H27FN2O2
Molecular Weight370.47 g/mol
Exact Mass370.21
IUPAC NameN-[2-[(7-fluoro-1-benzofuran-2-yl)methylamino]ethyl]adamantane-1-carboxamide
SMILESO=C(NCCNCc1cc2cccc(F)c2o1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H27FN2O2/c23-19-3-1-2-17-9-18(27-20(17)19)13-24-4-5-25-21(26)22-10-14-6-15(11-22)8-16(7-14)12-22/h1-3,9,14-16,24H,4-8,10-13H2,(H,25,26)
InChIKeyMXQSCDSSGYHMOP-UHFFFAOYSA-N
XLogP3.99
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-((2-Benzofuranylmethyl)amino)-5-ethyl-6-methylpyridin-2(1H)-one
CID 453439
3-{[1-(1-Benzofuran-2-yl)ethyl]amino}-5-ethyl-6-methyl-1,2-dihydropyridin-2-one
CID 454421
N-(2-fluorobenzyl)-3-methyl-1-benzofuran-2-carboxamide
CID 1244301
N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-benzofuran-2-carboxamide
CID 2603934
N-[(4-fluorophenyl)methyl]-1-benzofuran-2-carboxamide
CID 2668546
N-[4-(4-benzylpiperazin-1-yl)butyl]-1-benzofuran-2-carboxamide
CID 57873490
(3R)-3-amino-1-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 70693039
N-[3-(4-benzylpiperidin-1-yl)propyl]-1-benzofuran-2-carboxamide
CID 122188497
5-Ethyl-6-methyl-3-{[(3-methyl-1-benzofuran-2-yl)methyl]amino}-1,2-dihydropyridin-2-one
CID 454453
3-methyl-N-(2-phenylethyl)-1-benzofuran-2-carboxamide
CID 886450
N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-methyl-1-benzofuran-2-carboxamide
CID 2569117
1-(Benzofuran-2-ylmethyl)-4-(2-(bis(4-fluorophenyl)methoxy)ethyl)piperazine
CID 10576013

Frequently Asked Questions

What is the IUPAC name of N-[2-[(7-fluoro-1-benzofuran-2-yl)methylamino]ethyl]adamantane-1-carboxamide?
The IUPAC name of N-[2-[(7-fluoro-1-benzofuran-2-yl)methylamino]ethyl]adamantane-1-carboxamide (CID 54096773) is N-[2-[(7-fluoro-1-benzofuran-2-yl)methylamino]ethyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[2-[(7-fluoro-1-benzofuran-2-yl)methylamino]ethyl]adamantane-1-carboxamide?
The canonical SMILES for N-[2-[(7-fluoro-1-benzofuran-2-yl)methylamino]ethyl]adamantane-1-carboxamide is O=C(NCCNCc1cc2cccc(F)c2o1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[2-[(7-fluoro-1-benzofuran-2-yl)methylamino]ethyl]adamantane-1-carboxamide?
The InChIKey is MXQSCDSSGYHMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O2/c23-19-3-1-2-17-9-18(27-20(17)19)13-24-4-5-25-21(26)22-10-14-6-15(11-22)8-16(7-14)12-22/h1-3,9,14-16,24H,4-8,10-13H2,(H,25,26).
What are the key properties of N-[2-[(7-fluoro-1-benzofuran-2-yl)methylamino]ethyl]adamantane-1-carboxamide?
N-[2-[(7-fluoro-1-benzofuran-2-yl)methylamino]ethyl]adamantane-1-carboxamide has a molecular weight of 370.47 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(7-fluoro-1-benzofuran-2-yl)methylamino]ethyl]adamantane-1-carboxamide is sourced from PubChem (CID 54096773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).