1-benzyl-3-[2-(2,5-dimethylpyrrol-1-yl)ethyl]urea

C16H21N3O — CID 110747692

IUPAC1-benzyl-3-[2-(2,5-dimethylpyrrol-1-yl)ethyl]urea
SMILESCc1ccc(C)n1CCNC(=O)NCc1ccccc1
InChIInChI=1S/C16H21N3O/c1-13-8-9-14(2)19(13)11-10-17-16(20)18-12-15-6-4-3-5-7-15/h3-9H,10-12H2,1-2H3,(H2,17,18,20)
InChIKeyLXKPFGSMQWJEEQ-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.60
Rot. Bonds5

About 1-benzyl-3-[2-(2,5-dimethylpyrrol-1-yl)ethyl]urea

1-benzyl-3-[2-(2,5-dimethylpyrrol-1-yl)ethyl]urea (PubChem CID 110747692) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 1-benzyl-3-[2-(2,5-dimethylpyrrol-1-yl)ethyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[2-(2,5-dimethylpyrrol-1-yl)ethyl]urea
PubChem CID110747692
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name1-benzyl-3-[2-(2,5-dimethylpyrrol-1-yl)ethyl]urea
SMILESCc1ccc(C)n1CCNC(=O)NCc1ccccc1
InChIInChI=1S/C16H21N3O/c1-13-8-9-14(2)19(13)11-10-17-16(20)18-12-15-6-4-3-5-7-15/h3-9H,10-12H2,1-2H3,(H2,17,18,20)
InChIKeyLXKPFGSMQWJEEQ-UHFFFAOYSA-N
XLogP2.60
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 51952341
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1-benzyl-3-but-3-ynylurea
CID 56765727
1-benzyl-3-(5-hydroxypentyl)urea
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1-benzyl-3-methylurea;ethane
CID 90763782
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CID 127052927

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[2-(2,5-dimethylpyrrol-1-yl)ethyl]urea?
The IUPAC name of 1-benzyl-3-[2-(2,5-dimethylpyrrol-1-yl)ethyl]urea (CID 110747692) is 1-benzyl-3-[2-(2,5-dimethylpyrrol-1-yl)ethyl]urea.
What is the SMILES notation for 1-benzyl-3-[2-(2,5-dimethylpyrrol-1-yl)ethyl]urea?
The canonical SMILES for 1-benzyl-3-[2-(2,5-dimethylpyrrol-1-yl)ethyl]urea is Cc1ccc(C)n1CCNC(=O)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-[2-(2,5-dimethylpyrrol-1-yl)ethyl]urea?
The InChIKey is LXKPFGSMQWJEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-13-8-9-14(2)19(13)11-10-17-16(20)18-12-15-6-4-3-5-7-15/h3-9H,10-12H2,1-2H3,(H2,17,18,20).
What are the key properties of 1-benzyl-3-[2-(2,5-dimethylpyrrol-1-yl)ethyl]urea?
1-benzyl-3-[2-(2,5-dimethylpyrrol-1-yl)ethyl]urea has a molecular weight of 271.36 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[2-(2,5-dimethylpyrrol-1-yl)ethyl]urea is sourced from PubChem (CID 110747692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).