3-(1-adamantyl)-1-[(1-benzylpyrrol-2-yl)methyl]-1-(2-methoxyethyl)urea

C26H35N3O2 — CID 3495765

IUPAC3-(1-adamantyl)-1-[(1-benzylpyrrol-2-yl)methyl]-1-(2-methoxyethyl)urea
SMILESCOCCN(Cc1cccn1Cc1ccccc1)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H35N3O2/c1-31-11-10-29(19-24-8-5-9-28(24)18-20-6-3-2-4-7-20)25(30)27-26-15-21-12-22(16-26)14-23(13-21)17-26/h2-9,21-23H,10-19H2,1H3,(H,27,30)
InChIKeyLXZIKTQUWWVNBG-UHFFFAOYSA-N
MW421.59 g/mol
LogP4.66
Rot. Bonds8

About 3-(1-adamantyl)-1-[(1-benzylpyrrol-2-yl)methyl]-1-(2-methoxyethyl)urea

3-(1-adamantyl)-1-[(1-benzylpyrrol-2-yl)methyl]-1-(2-methoxyethyl)urea (PubChem CID 3495765) has the molecular formula C26H35N3O2 and a molecular weight of 421.59 g/mol. Its IUPAC name is 3-(1-adamantyl)-1-[(1-benzylpyrrol-2-yl)methyl]-1-(2-methoxyethyl)urea.

Molecular Properties

Compound Name3-(1-adamantyl)-1-[(1-benzylpyrrol-2-yl)methyl]-1-(2-methoxyethyl)urea
PubChem CID3495765
Molecular FormulaC26H35N3O2
Molecular Weight421.59 g/mol
Exact Mass421.27
IUPAC Name3-(1-adamantyl)-1-[(1-benzylpyrrol-2-yl)methyl]-1-(2-methoxyethyl)urea
SMILESCOCCN(Cc1cccn1Cc1ccccc1)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H35N3O2/c1-31-11-10-29(19-24-8-5-9-28(24)18-20-6-3-2-4-7-20)25(30)27-26-15-21-12-22(16-26)14-23(13-21)17-26/h2-9,21-23H,10-19H2,1H3,(H,27,30)
InChIKeyLXZIKTQUWWVNBG-UHFFFAOYSA-N
XLogP4.66
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-adamantyl)-1-[(1-benzylpyrrol-2-yl)methyl]-1-cyclopropylurea
CID 5225400
N-[(1-benzylpyrrol-2-yl)methyl]-2,2-dichloro-N-(2-methoxyethyl)acetamide
CID 42762712
3-(1-adamantyl)-1,1-bis(2-methoxyethyl)urea
CID 108896040
1-[(1-benzylpyrrol-2-yl)methyl]-3-(3-chloro-4-methylphenyl)-1-(2-methoxyethyl)urea
CID 3946725
2-[1-adamantylcarbamoyl(2-methoxyethyl)amino]-N-benzyl-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 4285566
2-[acetyl(2-methylpropyl)amino]-N-[(1-benzylpyrrol-2-yl)methyl]-N-(2-methoxyethyl)acetamide
CID 4306873
3-(1-adamantyl)-1-benzyl-1-ethylurea
CID 108896014
1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-ethylphenyl)-1-(2-methoxyethyl)urea
CID 3605079
2-[acetyl-[(2S)-butan-2-yl]amino]-N-[(1-benzylpyrrol-2-yl)methyl]-N-(2-methoxyethyl)acetamide
CID 7226730
(3R)-N-[(1-benzylpyrrol-2-yl)methyl]-N-(2-methoxyethyl)-3,5,5-trimethylhexanamide
CID 7414262
N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclopropylamino]-2-oxoethyl]-N-(2-methoxyethyl)cyclohexanecarboxamide
CID 4044130
N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-(2-methoxyethyl)-2-methylpropanamide
CID 3269455

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-1-[(1-benzylpyrrol-2-yl)methyl]-1-(2-methoxyethyl)urea?
The IUPAC name of 3-(1-adamantyl)-1-[(1-benzylpyrrol-2-yl)methyl]-1-(2-methoxyethyl)urea (CID 3495765) is 3-(1-adamantyl)-1-[(1-benzylpyrrol-2-yl)methyl]-1-(2-methoxyethyl)urea.
What is the SMILES notation for 3-(1-adamantyl)-1-[(1-benzylpyrrol-2-yl)methyl]-1-(2-methoxyethyl)urea?
The canonical SMILES for 3-(1-adamantyl)-1-[(1-benzylpyrrol-2-yl)methyl]-1-(2-methoxyethyl)urea is COCCN(Cc1cccn1Cc1ccccc1)C(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-(1-adamantyl)-1-[(1-benzylpyrrol-2-yl)methyl]-1-(2-methoxyethyl)urea?
The InChIKey is LXZIKTQUWWVNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O2/c1-31-11-10-29(19-24-8-5-9-28(24)18-20-6-3-2-4-7-20)25(30)27-26-15-21-12-22(16-26)14-23(13-21)17-26/h2-9,21-23H,10-19H2,1H3,(H,27,30).
What are the key properties of 3-(1-adamantyl)-1-[(1-benzylpyrrol-2-yl)methyl]-1-(2-methoxyethyl)urea?
3-(1-adamantyl)-1-[(1-benzylpyrrol-2-yl)methyl]-1-(2-methoxyethyl)urea has a molecular weight of 421.59 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-1-[(1-benzylpyrrol-2-yl)methyl]-1-(2-methoxyethyl)urea is sourced from PubChem (CID 3495765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).