1-[[2-(1-methylpyrrol-2-yl)acetyl]amino]-3-phenylurea

C14H16N4O2 — CID 1225228

IUPAC1-[[2-(1-methylpyrrol-2-yl)acetyl]amino]-3-phenylurea
SMILESCn1cccc1CC(=O)NNC(=O)Nc1ccccc1
InChIInChI=1S/C14H16N4O2/c1-18-9-5-8-12(18)10-13(19)16-17-14(20)15-11-6-3-2-4-7-11/h2-9H,10H2,1H3,(H,16,19)(H2,15,17,20)
InChIKeyNKRXJIHTXLPXTK-UHFFFAOYSA-N
MW272.31 g/mol
LogP1.42
Rot. Bonds3

About 1-[[2-(1-methylpyrrol-2-yl)acetyl]amino]-3-phenylurea

1-[[2-(1-methylpyrrol-2-yl)acetyl]amino]-3-phenylurea (PubChem CID 1225228) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 1-[[2-(1-methylpyrrol-2-yl)acetyl]amino]-3-phenylurea.

Molecular Properties

Compound Name1-[[2-(1-methylpyrrol-2-yl)acetyl]amino]-3-phenylurea
PubChem CID1225228
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name1-[[2-(1-methylpyrrol-2-yl)acetyl]amino]-3-phenylurea
SMILESCn1cccc1CC(=O)NNC(=O)Nc1ccccc1
InChIInChI=1S/C14H16N4O2/c1-18-9-5-8-12(18)10-13(19)16-17-14(20)15-11-6-3-2-4-7-11/h2-9H,10H2,1H3,(H,16,19)(H2,15,17,20)
InChIKeyNKRXJIHTXLPXTK-UHFFFAOYSA-N
XLogP1.42
TPSA75.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(1-methylpyrrol-2-yl)acetyl]amino]-3-phenylurea?
The IUPAC name of 1-[[2-(1-methylpyrrol-2-yl)acetyl]amino]-3-phenylurea (CID 1225228) is 1-[[2-(1-methylpyrrol-2-yl)acetyl]amino]-3-phenylurea.
What is the SMILES notation for 1-[[2-(1-methylpyrrol-2-yl)acetyl]amino]-3-phenylurea?
The canonical SMILES for 1-[[2-(1-methylpyrrol-2-yl)acetyl]amino]-3-phenylurea is Cn1cccc1CC(=O)NNC(=O)Nc1ccccc1.
What is the InChIKey of 1-[[2-(1-methylpyrrol-2-yl)acetyl]amino]-3-phenylurea?
The InChIKey is NKRXJIHTXLPXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c1-18-9-5-8-12(18)10-13(19)16-17-14(20)15-11-6-3-2-4-7-11/h2-9H,10H2,1H3,(H,16,19)(H2,15,17,20).
What are the key properties of 1-[[2-(1-methylpyrrol-2-yl)acetyl]amino]-3-phenylurea?
1-[[2-(1-methylpyrrol-2-yl)acetyl]amino]-3-phenylurea has a molecular weight of 272.31 g/mol, XLogP of 1.42, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(1-methylpyrrol-2-yl)acetyl]amino]-3-phenylurea is sourced from PubChem (CID 1225228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).