1-tert-butyl-3-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methyl]urea

C15H27N3O — CID 110775530

IUPAC1-tert-butyl-3-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methyl]urea
SMILESCc1cc(CNC(=O)NC(C)(C)C)c(C)n1C(C)C
InChIInChI=1S/C15H27N3O/c1-10(2)18-11(3)8-13(12(18)4)9-16-14(19)17-15(5,6)7/h8,10H,9H2,1-7H3,(H2,16,17,19)
InChIKeyNQMOMFXDRRGFEO-UHFFFAOYSA-N
MW265.40 g/mol
LogP3.28
Rot. Bonds3

About 1-tert-butyl-3-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methyl]urea

1-tert-butyl-3-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methyl]urea (PubChem CID 110775530) has the molecular formula C15H27N3O and a molecular weight of 265.40 g/mol. Its IUPAC name is 1-tert-butyl-3-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methyl]urea
PubChem CID110775530
Molecular FormulaC15H27N3O
Molecular Weight265.40 g/mol
Exact Mass265.22
IUPAC Name1-tert-butyl-3-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methyl]urea
SMILESCc1cc(CNC(=O)NC(C)(C)C)c(C)n1C(C)C
InChIInChI=1S/C15H27N3O/c1-10(2)18-11(3)8-13(12(18)4)9-16-14(19)17-15(5,6)7/h8,10H,9H2,1-7H3,(H2,16,17,19)
InChIKeyNQMOMFXDRRGFEO-UHFFFAOYSA-N
XLogP3.28
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methyl]urea?
The IUPAC name of 1-tert-butyl-3-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methyl]urea (CID 110775530) is 1-tert-butyl-3-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methyl]urea?
The canonical SMILES for 1-tert-butyl-3-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methyl]urea is Cc1cc(CNC(=O)NC(C)(C)C)c(C)n1C(C)C.
What is the InChIKey of 1-tert-butyl-3-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methyl]urea?
The InChIKey is NQMOMFXDRRGFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O/c1-10(2)18-11(3)8-13(12(18)4)9-16-14(19)17-15(5,6)7/h8,10H,9H2,1-7H3,(H2,16,17,19).
What are the key properties of 1-tert-butyl-3-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methyl]urea?
1-tert-butyl-3-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methyl]urea has a molecular weight of 265.40 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methyl]urea is sourced from PubChem (CID 110775530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).