1-(1-adamantyl)-3-[(2S)-2-(1-benzofuran-2-yl)-2-methoxyethyl]urea

C22H28N2O3 — CID 124727341

IUPAC1-(1-adamantyl)-3-[(2S)-2-(1-benzofuran-2-yl)-2-methoxyethyl]urea
SMILESCO[C@@H](CNC(=O)NC12CC3CC(CC(C3)C1)C2)c1cc2ccccc2o1
InChIInChI=1S/C22H28N2O3/c1-26-20(19-9-17-4-2-3-5-18(17)27-19)13-23-21(25)24-22-10-14-6-15(11-22)8-16(7-14)12-22/h2-5,9,14-16,20H,6-8,10-13H2,1H3,(H2,23,24,25)/t14?,15?,16?,20-,22?/m0/s1
InChIKeyKZFUFLBIAKAMES-KNBKFLTOSA-N
MW368.48 g/mol
LogP4.39
Rot. Bonds5

About 1-(1-adamantyl)-3-[(2S)-2-(1-benzofuran-2-yl)-2-methoxyethyl]urea

1-(1-adamantyl)-3-[(2S)-2-(1-benzofuran-2-yl)-2-methoxyethyl]urea (PubChem CID 124727341) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[(2S)-2-(1-benzofuran-2-yl)-2-methoxyethyl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[(2S)-2-(1-benzofuran-2-yl)-2-methoxyethyl]urea
PubChem CID124727341
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name1-(1-adamantyl)-3-[(2S)-2-(1-benzofuran-2-yl)-2-methoxyethyl]urea
SMILESCO[C@@H](CNC(=O)NC12CC3CC(CC(C3)C1)C2)c1cc2ccccc2o1
InChIInChI=1S/C22H28N2O3/c1-26-20(19-9-17-4-2-3-5-18(17)27-19)13-23-21(25)24-22-10-14-6-15(11-22)8-16(7-14)12-22/h2-5,9,14-16,20H,6-8,10-13H2,1H3,(H2,23,24,25)/t14?,15?,16?,20-,22?/m0/s1
InChIKeyKZFUFLBIAKAMES-KNBKFLTOSA-N
XLogP4.39
TPSA63.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2R)-2-(1-benzofuran-2-yl)-2-methoxyethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 124892212
(2R)-N-[(2R)-2-(1-benzofuran-2-yl)-2-methoxyethyl]-2-phenylbutanamide
CID 124891805
N-[(2R)-2-(1-benzofuran-2-yl)-2-methoxyethyl]-1,3-benzodioxole-5-carboxamide
CID 124727869
1-[(2R)-2-(1-benzofuran-2-yl)-2-methoxyethyl]-3-(5-chloro-2-methoxyphenyl)urea
CID 129357962
N-[2-(1-benzofuran-2-yl)-2-methoxyethyl]-1,3-benzothiazole-2-carboxamide
CID 119104098
N'-[2-(1-benzofuran-2-yl)-2-methoxyethyl]-N-[(4-fluorophenyl)methyl]oxamide
CID 119104126
N-[(2R)-2-(1-benzofuran-2-yl)-2-methoxyethyl]-2-chloro-6-fluorobenzamide
CID 124761461
N-[(2R)-2-(1-benzofuran-2-yl)-2-methoxyethyl]ethanesulfonamide
CID 124891766
N-[2-(1-benzofuran-2-yl)-2-methoxyethyl]-2-(4-chlorophenoxy)-2-methylpropanamide
CID 121021275
1-(1-adamantyl)-3-[(3-methoxyphenyl)methyl]urea
CID 2982025
N-[(2S)-2-(1-benzofuran-2-yl)-2-methoxyethyl]-2-(2-chloro-6-fluorophenyl)acetamide
CID 124892921
N-[2-(1-benzofuran-2-yl)-2-methoxyethyl]-N'-(2-methoxy-5-methylphenyl)oxamide
CID 121021294

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[(2S)-2-(1-benzofuran-2-yl)-2-methoxyethyl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[(2S)-2-(1-benzofuran-2-yl)-2-methoxyethyl]urea (CID 124727341) is 1-(1-adamantyl)-3-[(2S)-2-(1-benzofuran-2-yl)-2-methoxyethyl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[(2S)-2-(1-benzofuran-2-yl)-2-methoxyethyl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[(2S)-2-(1-benzofuran-2-yl)-2-methoxyethyl]urea is CO[C@@H](CNC(=O)NC12CC3CC(CC(C3)C1)C2)c1cc2ccccc2o1.
What is the InChIKey of 1-(1-adamantyl)-3-[(2S)-2-(1-benzofuran-2-yl)-2-methoxyethyl]urea?
The InChIKey is KZFUFLBIAKAMES-KNBKFLTOSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-26-20(19-9-17-4-2-3-5-18(17)27-19)13-23-21(25)24-22-10-14-6-15(11-22)8-16(7-14)12-22/h2-5,9,14-16,20H,6-8,10-13H2,1H3,(H2,23,24,25)/t14?,15?,16?,20-,22?/m0/s1.
What are the key properties of 1-(1-adamantyl)-3-[(2S)-2-(1-benzofuran-2-yl)-2-methoxyethyl]urea?
1-(1-adamantyl)-3-[(2S)-2-(1-benzofuran-2-yl)-2-methoxyethyl]urea has a molecular weight of 368.48 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[(2S)-2-(1-benzofuran-2-yl)-2-methoxyethyl]urea is sourced from PubChem (CID 124727341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).