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

C26H33N3O — CID 5225400

IUPAC3-(1-adamantyl)-1-[(1-benzylpyrrol-2-yl)methyl]-1-cyclopropylurea
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)N(Cc1cccn1Cc1ccccc1)C1CC1
InChIInChI=1S/C26H33N3O/c30-25(27-26-14-20-11-21(15-26)13-22(12-20)16-26)29(23-8-9-23)18-24-7-4-10-28(24)17-19-5-2-1-3-6-19/h1-7,10,20-23H,8-9,11-18H2,(H,27,30)
InChIKeyQTCPJNJMUKAGLV-UHFFFAOYSA-N
MW403.57 g/mol
LogP5.18
Rot. Bonds6

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

3-(1-adamantyl)-1-[(1-benzylpyrrol-2-yl)methyl]-1-cyclopropylurea (PubChem CID 5225400) has the molecular formula C26H33N3O and a molecular weight of 403.57 g/mol. Its IUPAC name is 3-(1-adamantyl)-1-[(1-benzylpyrrol-2-yl)methyl]-1-cyclopropylurea.

Molecular Properties

Compound Name3-(1-adamantyl)-1-[(1-benzylpyrrol-2-yl)methyl]-1-cyclopropylurea
PubChem CID5225400
Molecular FormulaC26H33N3O
Molecular Weight403.57 g/mol
Exact Mass403.26
IUPAC Name3-(1-adamantyl)-1-[(1-benzylpyrrol-2-yl)methyl]-1-cyclopropylurea
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)N(Cc1cccn1Cc1ccccc1)C1CC1
InChIInChI=1S/C26H33N3O/c30-25(27-26-14-20-11-21(15-26)13-22(12-20)16-26)29(23-8-9-23)18-24-7-4-10-28(24)17-19-5-2-1-3-6-19/h1-7,10,20-23H,8-9,11-18H2,(H,27,30)
InChIKeyQTCPJNJMUKAGLV-UHFFFAOYSA-N
XLogP5.18
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.57
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(1-adamantyl)-1-[(1-benzylpyrrol-2-yl)methyl]-1-(2-methoxyethyl)urea
CID 3495765
1-[(1-benzylpyrrol-2-yl)methyl]-1-cyclopropyl-3-[2-(trifluoromethyl)phenyl]urea
CID 3550889
(2R)-N-[(1-benzylpyrrol-2-yl)methyl]-2-chloro-N-cyclopropylpropanamide
CID 810234
N-[(1-benzylpyrrol-2-yl)methyl]-N-cyclopropyl-4-fluorobenzamide
CID 810218
N-[(1-benzylpyrrol-2-yl)methyl]-N-cyclopropyl-3-phenylprop-2-enamide
CID 4024183
N-[(1-benzylpyrrol-2-yl)methyl]-N-cyclopropyl-2-phenylbutanamide
CID 3534668
3-(1-adamantyl)-1-benzyl-1-ethylurea
CID 108896014
N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclopropylamino]-2-oxoethyl]-N-cyclohexyl-3,3-dimethylbutanamide
CID 3993753
N-[(1-benzylpyrrol-2-yl)methyl]-2-[cyclohexyl-(2-phenoxyacetyl)amino]-N-cyclopropylacetamide
CID 42776810
N-[(1-benzylpyrrol-2-yl)methyl]-N-cyclohexyl-2-(3-methoxypropylamino)acetamide
CID 42770742
2-[1-adamantylcarbamoyl(cyclohexyl)amino]-N-benzyl-N-(thiophen-2-ylmethyl)acetamide
CID 3995283
N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclopropylamino]-2-oxoethyl]-N-(2-methoxyethyl)cyclohexanecarboxamide
CID 4044130

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-1-[(1-benzylpyrrol-2-yl)methyl]-1-cyclopropylurea?
The IUPAC name of 3-(1-adamantyl)-1-[(1-benzylpyrrol-2-yl)methyl]-1-cyclopropylurea (CID 5225400) is 3-(1-adamantyl)-1-[(1-benzylpyrrol-2-yl)methyl]-1-cyclopropylurea.
What is the SMILES notation for 3-(1-adamantyl)-1-[(1-benzylpyrrol-2-yl)methyl]-1-cyclopropylurea?
The canonical SMILES for 3-(1-adamantyl)-1-[(1-benzylpyrrol-2-yl)methyl]-1-cyclopropylurea is O=C(NC12CC3CC(CC(C3)C1)C2)N(Cc1cccn1Cc1ccccc1)C1CC1.
What is the InChIKey of 3-(1-adamantyl)-1-[(1-benzylpyrrol-2-yl)methyl]-1-cyclopropylurea?
The InChIKey is QTCPJNJMUKAGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O/c30-25(27-26-14-20-11-21(15-26)13-22(12-20)16-26)29(23-8-9-23)18-24-7-4-10-28(24)17-19-5-2-1-3-6-19/h1-7,10,20-23H,8-9,11-18H2,(H,27,30).
What are the key properties of 3-(1-adamantyl)-1-[(1-benzylpyrrol-2-yl)methyl]-1-cyclopropylurea?
3-(1-adamantyl)-1-[(1-benzylpyrrol-2-yl)methyl]-1-cyclopropylurea has a molecular weight of 403.57 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-1-[(1-benzylpyrrol-2-yl)methyl]-1-cyclopropylurea is sourced from PubChem (CID 5225400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).