1-(1-hydroxy-4-methylpentan-3-yl)-3-[4-(1-methylpyrrol-2-yl)butan-2-yl]urea

C16H29N3O2 — CID 111508276

IUPAC1-(1-hydroxy-4-methylpentan-3-yl)-3-[4-(1-methylpyrrol-2-yl)butan-2-yl]urea
SMILESCC(CCc1cccn1C)NC(=O)NC(CCO)C(C)C
InChIInChI=1S/C16H29N3O2/c1-12(2)15(9-11-20)18-16(21)17-13(3)7-8-14-6-5-10-19(14)4/h5-6,10,12-13,15,20H,7-9,11H2,1-4H3,(H2,17,18,21)
InChIKeyYSBLELMZGYQPHF-UHFFFAOYSA-N
MW295.43 g/mol
LogP2.05
Rot. Bonds8

About 1-(1-hydroxy-4-methylpentan-3-yl)-3-[4-(1-methylpyrrol-2-yl)butan-2-yl]urea

1-(1-hydroxy-4-methylpentan-3-yl)-3-[4-(1-methylpyrrol-2-yl)butan-2-yl]urea (PubChem CID 111508276) has the molecular formula C16H29N3O2 and a molecular weight of 295.43 g/mol. Its IUPAC name is 1-(1-hydroxy-4-methylpentan-3-yl)-3-[4-(1-methylpyrrol-2-yl)butan-2-yl]urea.

Molecular Properties

Compound Name1-(1-hydroxy-4-methylpentan-3-yl)-3-[4-(1-methylpyrrol-2-yl)butan-2-yl]urea
PubChem CID111508276
Molecular FormulaC16H29N3O2
Molecular Weight295.43 g/mol
Exact Mass295.23
IUPAC Name1-(1-hydroxy-4-methylpentan-3-yl)-3-[4-(1-methylpyrrol-2-yl)butan-2-yl]urea
SMILESCC(CCc1cccn1C)NC(=O)NC(CCO)C(C)C
InChIInChI=1S/C16H29N3O2/c1-12(2)15(9-11-20)18-16(21)17-13(3)7-8-14-6-5-10-19(14)4/h5-6,10,12-13,15,20H,7-9,11H2,1-4H3,(H2,17,18,21)
InChIKeyYSBLELMZGYQPHF-UHFFFAOYSA-N
XLogP2.05
TPSA66.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-(1-hydroxy-4-methylpentan-3-yl)-3-[4-(1-methylpyrrol-2-yl)butan-2-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-4-methylpentan-3-yl)-3-[4-(1-methylpyrrol-2-yl)butan-2-yl]urea?
The IUPAC name of 1-(1-hydroxy-4-methylpentan-3-yl)-3-[4-(1-methylpyrrol-2-yl)butan-2-yl]urea (CID 111508276) is 1-(1-hydroxy-4-methylpentan-3-yl)-3-[4-(1-methylpyrrol-2-yl)butan-2-yl]urea.
What is the SMILES notation for 1-(1-hydroxy-4-methylpentan-3-yl)-3-[4-(1-methylpyrrol-2-yl)butan-2-yl]urea?
The canonical SMILES for 1-(1-hydroxy-4-methylpentan-3-yl)-3-[4-(1-methylpyrrol-2-yl)butan-2-yl]urea is CC(CCc1cccn1C)NC(=O)NC(CCO)C(C)C.
What is the InChIKey of 1-(1-hydroxy-4-methylpentan-3-yl)-3-[4-(1-methylpyrrol-2-yl)butan-2-yl]urea?
The InChIKey is YSBLELMZGYQPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O2/c1-12(2)15(9-11-20)18-16(21)17-13(3)7-8-14-6-5-10-19(14)4/h5-6,10,12-13,15,20H,7-9,11H2,1-4H3,(H2,17,18,21).
What are the key properties of 1-(1-hydroxy-4-methylpentan-3-yl)-3-[4-(1-methylpyrrol-2-yl)butan-2-yl]urea?
1-(1-hydroxy-4-methylpentan-3-yl)-3-[4-(1-methylpyrrol-2-yl)butan-2-yl]urea has a molecular weight of 295.43 g/mol, XLogP of 2.05, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxy-4-methylpentan-3-yl)-3-[4-(1-methylpyrrol-2-yl)butan-2-yl]urea is sourced from PubChem (CID 111508276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).