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

C18H23N3O — CID 110641778

IUPAC1-benzyl-3-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methyl]urea
SMILESCc1cc(CNC(=O)NCc2ccccc2)c(C)n1C1CC1
InChIInChI=1S/C18H23N3O/c1-13-10-16(14(2)21(13)17-8-9-17)12-20-18(22)19-11-15-6-4-3-5-7-15/h3-7,10,17H,8-9,11-12H2,1-2H3,(H2,19,20,22)
InChIKeyQJRYHMJUGHUOSD-UHFFFAOYSA-N
MW297.40 g/mol
LogP3.44
Rot. Bonds5

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

1-benzyl-3-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methyl]urea (PubChem CID 110641778) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is 1-benzyl-3-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methyl]urea
PubChem CID110641778
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC Name1-benzyl-3-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methyl]urea
SMILESCc1cc(CNC(=O)NCc2ccccc2)c(C)n1C1CC1
InChIInChI=1S/C18H23N3O/c1-13-10-16(14(2)21(13)17-8-9-17)12-20-18(22)19-11-15-6-4-3-5-7-15/h3-7,10,17H,8-9,11-12H2,1-2H3,(H2,19,20,22)
InChIKeyQJRYHMJUGHUOSD-UHFFFAOYSA-N
XLogP3.44
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methyl]urea?
The IUPAC name of 1-benzyl-3-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methyl]urea (CID 110641778) is 1-benzyl-3-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methyl]urea.
What is the SMILES notation for 1-benzyl-3-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methyl]urea?
The canonical SMILES for 1-benzyl-3-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methyl]urea is Cc1cc(CNC(=O)NCc2ccccc2)c(C)n1C1CC1.
What is the InChIKey of 1-benzyl-3-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methyl]urea?
The InChIKey is QJRYHMJUGHUOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O/c1-13-10-16(14(2)21(13)17-8-9-17)12-20-18(22)19-11-15-6-4-3-5-7-15/h3-7,10,17H,8-9,11-12H2,1-2H3,(H2,19,20,22).
What are the key properties of 1-benzyl-3-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methyl]urea?
1-benzyl-3-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methyl]urea has a molecular weight of 297.40 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methyl]urea is sourced from PubChem (CID 110641778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).