1-tert-butyl-3-[(1,2,5-trimethylpyrrol-3-yl)methyl]urea

C13H23N3O — CID 110775522

IUPAC1-tert-butyl-3-[(1,2,5-trimethylpyrrol-3-yl)methyl]urea
SMILESCc1cc(CNC(=O)NC(C)(C)C)c(C)n1C
InChIInChI=1S/C13H23N3O/c1-9-7-11(10(2)16(9)6)8-14-12(17)15-13(3,4)5/h7H,8H2,1-6H3,(H2,14,15,17)
InChIKeyWICNAXCJSGWZJR-UHFFFAOYSA-N
MW237.35 g/mol
LogP2.24
Rot. Bonds2

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

1-tert-butyl-3-[(1,2,5-trimethylpyrrol-3-yl)methyl]urea (PubChem CID 110775522) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is 1-tert-butyl-3-[(1,2,5-trimethylpyrrol-3-yl)methyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[(1,2,5-trimethylpyrrol-3-yl)methyl]urea
PubChem CID110775522
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name1-tert-butyl-3-[(1,2,5-trimethylpyrrol-3-yl)methyl]urea
SMILESCc1cc(CNC(=O)NC(C)(C)C)c(C)n1C
InChIInChI=1S/C13H23N3O/c1-9-7-11(10(2)16(9)6)8-14-12(17)15-13(3,4)5/h7H,8H2,1-6H3,(H2,14,15,17)
InChIKeyWICNAXCJSGWZJR-UHFFFAOYSA-N
XLogP2.24
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1,5-Dimethylpyrrol-2-yl)methyl]-3-phenylurea
CID 2815622
1-Pyrrolebutyramide, N-tert-butyl-2,5-dimethyl-
CID 3066543
(1,2,5-trimethyl-1H-pyrrol-3-yl)methanamine
CID 42282040
1-N-[(1,5-dimethylpyrrol-2-yl)methyl]-4-N-methylpiperidine-1,4-dicarboxamide
CID 53524002
6-Methyl-N-(2-phenylethyl)-1-(propan-2-YL)-1H,2H,3H,4H-pyrrolo[1,2-A]pyrazine-2-carboxamide
CID 20965243
(1-benzyl-2,5-dimethyl-1H-pyrrol-3-yl)methanamine
CID 45496703
3-(1,2,5-trimethyl-1H-pyrrol-3-yl)propan-1-amine
CID 55267776
(1-cyclopropyl-2,5-dimethyl-1H-pyrrol-3-yl)methanamine
CID 82490438
1-(4-Tert-butylphenyl)-3-[(1,5-dimethylpyrrol-2-yl)methyl]urea
CID 2815621
N-Benzyl-6-methyl-1-propyl-1H,2H,3H,4H-pyrrolo[1,2-A]pyrazine-2-carboxamide
CID 6625689
1-{[1-(4-Chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-YL]methyl}-3-propylurea
CID 20928409
N-{[2,5-dimethyl-1-(3-methylphenyl)-1H-pyrrol-3-yl]methyl}-N'-isopropylurea
CID 20928574

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(1,2,5-trimethylpyrrol-3-yl)methyl]urea?
The IUPAC name of 1-tert-butyl-3-[(1,2,5-trimethylpyrrol-3-yl)methyl]urea (CID 110775522) is 1-tert-butyl-3-[(1,2,5-trimethylpyrrol-3-yl)methyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[(1,2,5-trimethylpyrrol-3-yl)methyl]urea?
The canonical SMILES for 1-tert-butyl-3-[(1,2,5-trimethylpyrrol-3-yl)methyl]urea is Cc1cc(CNC(=O)NC(C)(C)C)c(C)n1C.
What is the InChIKey of 1-tert-butyl-3-[(1,2,5-trimethylpyrrol-3-yl)methyl]urea?
The InChIKey is WICNAXCJSGWZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O/c1-9-7-11(10(2)16(9)6)8-14-12(17)15-13(3,4)5/h7H,8H2,1-6H3,(H2,14,15,17).
What are the key properties of 1-tert-butyl-3-[(1,2,5-trimethylpyrrol-3-yl)methyl]urea?
1-tert-butyl-3-[(1,2,5-trimethylpyrrol-3-yl)methyl]urea has a molecular weight of 237.35 g/mol, XLogP of 2.24, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(1,2,5-trimethylpyrrol-3-yl)methyl]urea is sourced from PubChem (CID 110775522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).