1-[(1-methylpyrrol-3-yl)methyl]-3-[3-[(2S)-oxan-2-yl]propyl]urea

C15H25N3O2 — CID 97306655

IUPAC1-[(1-methylpyrrol-3-yl)methyl]-3-[3-[(2S)-oxan-2-yl]propyl]urea
SMILESCn1ccc(CNC(=O)NCCC[C@@H]2CCCCO2)c1
InChIInChI=1S/C15H25N3O2/c1-18-9-7-13(12-18)11-17-15(19)16-8-4-6-14-5-2-3-10-20-14/h7,9,12,14H,2-6,8,10-11H2,1H3,(H2,16,17,19)/t14-/m0/s1
InChIKeyGPBNKALFTGNJKQ-AWEZNQCLSA-N
MW279.38 g/mol
LogP2.17
Rot. Bonds6

About 1-[(1-methylpyrrol-3-yl)methyl]-3-[3-[(2S)-oxan-2-yl]propyl]urea

1-[(1-methylpyrrol-3-yl)methyl]-3-[3-[(2S)-oxan-2-yl]propyl]urea (PubChem CID 97306655) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is 1-[(1-methylpyrrol-3-yl)methyl]-3-[3-[(2S)-oxan-2-yl]propyl]urea.

Molecular Properties

Compound Name1-[(1-methylpyrrol-3-yl)methyl]-3-[3-[(2S)-oxan-2-yl]propyl]urea
PubChem CID97306655
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Name1-[(1-methylpyrrol-3-yl)methyl]-3-[3-[(2S)-oxan-2-yl]propyl]urea
SMILESCn1ccc(CNC(=O)NCCC[C@@H]2CCCCO2)c1
InChIInChI=1S/C15H25N3O2/c1-18-9-7-13(12-18)11-17-15(19)16-8-4-6-14-5-2-3-10-20-14/h7,9,12,14H,2-6,8,10-11H2,1H3,(H2,16,17,19)/t14-/m0/s1
InChIKeyGPBNKALFTGNJKQ-AWEZNQCLSA-N
XLogP2.17
TPSA55.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.17
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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Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylpyrrol-3-yl)methyl]-3-[3-[(2S)-oxan-2-yl]propyl]urea?
The IUPAC name of 1-[(1-methylpyrrol-3-yl)methyl]-3-[3-[(2S)-oxan-2-yl]propyl]urea (CID 97306655) is 1-[(1-methylpyrrol-3-yl)methyl]-3-[3-[(2S)-oxan-2-yl]propyl]urea.
What is the SMILES notation for 1-[(1-methylpyrrol-3-yl)methyl]-3-[3-[(2S)-oxan-2-yl]propyl]urea?
The canonical SMILES for 1-[(1-methylpyrrol-3-yl)methyl]-3-[3-[(2S)-oxan-2-yl]propyl]urea is Cn1ccc(CNC(=O)NCCC[C@@H]2CCCCO2)c1.
What is the InChIKey of 1-[(1-methylpyrrol-3-yl)methyl]-3-[3-[(2S)-oxan-2-yl]propyl]urea?
The InChIKey is GPBNKALFTGNJKQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-18-9-7-13(12-18)11-17-15(19)16-8-4-6-14-5-2-3-10-20-14/h7,9,12,14H,2-6,8,10-11H2,1H3,(H2,16,17,19)/t14-/m0/s1.
What are the key properties of 1-[(1-methylpyrrol-3-yl)methyl]-3-[3-[(2S)-oxan-2-yl]propyl]urea?
1-[(1-methylpyrrol-3-yl)methyl]-3-[3-[(2S)-oxan-2-yl]propyl]urea has a molecular weight of 279.38 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylpyrrol-3-yl)methyl]-3-[3-[(2S)-oxan-2-yl]propyl]urea is sourced from PubChem (CID 97306655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).