N-[4-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-4-oxobutyl]adamantane-1-carboxamide

C25H32N2O3 — CID 9369048

IUPACN-[4-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-4-oxobutyl]adamantane-1-carboxamide
SMILESC[C@H](NC(=O)CCCNC(=O)C12CC3CC(CC(C3)C1)C2)c1cc2ccccc2o1
InChIInChI=1S/C25H32N2O3/c1-16(22-12-20-5-2-3-6-21(20)30-22)27-23(28)7-4-8-26-24(29)25-13-17-9-18(14-25)11-19(10-17)15-25/h2-3,5-6,12,16-19H,4,7-11,13-15H2,1H3,(H,26,29)(H,27,28)/t16-,17?,18?,19?,25?/m0/s1
InChIKeyBUZDQGXZUMEOFV-DUXBZUBYSA-N
MW408.54 g/mol
LogP4.72
Rot. Bonds7

About N-[4-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-4-oxobutyl]adamantane-1-carboxamide

N-[4-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-4-oxobutyl]adamantane-1-carboxamide (PubChem CID 9369048) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is N-[4-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-4-oxobutyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-4-oxobutyl]adamantane-1-carboxamide
PubChem CID9369048
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC NameN-[4-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-4-oxobutyl]adamantane-1-carboxamide
SMILESC[C@H](NC(=O)CCCNC(=O)C12CC3CC(CC(C3)C1)C2)c1cc2ccccc2o1
InChIInChI=1S/C25H32N2O3/c1-16(22-12-20-5-2-3-6-21(20)30-22)27-23(28)7-4-8-26-24(29)25-13-17-9-18(14-25)11-19(10-17)15-25/h2-3,5-6,12,16-19H,4,7-11,13-15H2,1H3,(H,26,29)(H,27,28)/t16-,17?,18?,19?,25?/m0/s1
InChIKeyBUZDQGXZUMEOFV-DUXBZUBYSA-N
XLogP4.72
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 54.72
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

N-[1-(1-benzofuran-2-yl)ethyl]pentanamide
CID 78811344
N-[4-(benzhydrylamino)-4-oxobutyl]adamantane-1-carboxamide
CID 9398026
7-amino-N-[1-(1-benzofuran-2-yl)ethyl]heptanamide
CID 43708933
4-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide
CID 111378096
N-[1-(1-benzofuran-2-yl)ethyl]-3-(propan-2-ylamino)propanamide
CID 60854523
2-(azetidin-3-yl)-N-[1-(1-benzofuran-2-yl)ethyl]acetamide
CID 64618561
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-phenylsulfanylpropanamide
CID 9366374
3-(2-amino-2-oxoethyl)sulfanyl-N-[1-(1-benzofuran-2-yl)ethyl]propanamide
CID 42950327
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 9369701
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[1-(1-benzofuran-2-yl)ethyl]acetamide
CID 119691713
N-[1-(1-benzofuran-2-yl)ethyl]-4-(2,5-dioxoimidazolidin-1-yl)butanamide
CID 84993401
N-[4-oxo-4-[[phenyl(thiophen-2-yl)methyl]amino]butyl]adamantane-1-carboxamide
CID 24682641

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-4-oxobutyl]adamantane-1-carboxamide?
The IUPAC name of N-[4-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-4-oxobutyl]adamantane-1-carboxamide (CID 9369048) is N-[4-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-4-oxobutyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[4-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-4-oxobutyl]adamantane-1-carboxamide?
The canonical SMILES for N-[4-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-4-oxobutyl]adamantane-1-carboxamide is C[C@H](NC(=O)CCCNC(=O)C12CC3CC(CC(C3)C1)C2)c1cc2ccccc2o1.
What is the InChIKey of N-[4-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-4-oxobutyl]adamantane-1-carboxamide?
The InChIKey is BUZDQGXZUMEOFV-DUXBZUBYSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-16(22-12-20-5-2-3-6-21(20)30-22)27-23(28)7-4-8-26-24(29)25-13-17-9-18(14-25)11-19(10-17)15-25/h2-3,5-6,12,16-19H,4,7-11,13-15H2,1H3,(H,26,29)(H,27,28)/t16-,17?,18?,19?,25?/m0/s1.
What are the key properties of N-[4-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-4-oxobutyl]adamantane-1-carboxamide?
N-[4-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-4-oxobutyl]adamantane-1-carboxamide has a molecular weight of 408.54 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-4-oxobutyl]adamantane-1-carboxamide is sourced from PubChem (CID 9369048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).