1-cyclohepta[b]pyrrol-2-yl-1-ethyl-3-phenylurea

C18H17N3O — CID 10613536

IUPAC1-cyclohepta[b]pyrrol-2-yl-1-ethyl-3-phenylurea
SMILESCCN(C(=O)Nc1ccccc1)c1cc2cccccc-2n1
InChIInChI=1S/C18H17N3O/c1-2-21(18(22)19-15-10-6-4-7-11-15)17-13-14-9-5-3-8-12-16(14)20-17/h3-13H,2H2,1H3,(H,19,22)
InChIKeyRTJQZASIPVSOHL-UHFFFAOYSA-N
MW291.35 g/mol
LogP4.24
Rot. Bonds3

About 1-cyclohepta[b]pyrrol-2-yl-1-ethyl-3-phenylurea

1-cyclohepta[b]pyrrol-2-yl-1-ethyl-3-phenylurea (PubChem CID 10613536) has the molecular formula C18H17N3O and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-cyclohepta[b]pyrrol-2-yl-1-ethyl-3-phenylurea.

Molecular Properties

Compound Name1-cyclohepta[b]pyrrol-2-yl-1-ethyl-3-phenylurea
PubChem CID10613536
Molecular FormulaC18H17N3O
Molecular Weight291.35 g/mol
Exact Mass291.14
IUPAC Name1-cyclohepta[b]pyrrol-2-yl-1-ethyl-3-phenylurea
SMILESCCN(C(=O)Nc1ccccc1)c1cc2cccccc-2n1
InChIInChI=1S/C18H17N3O/c1-2-21(18(22)19-15-10-6-4-7-11-15)17-13-14-9-5-3-8-12-16(14)20-17/h3-13H,2H2,1H3,(H,19,22)
InChIKeyRTJQZASIPVSOHL-UHFFFAOYSA-N
XLogP4.24
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohepta[b]pyrrol-2-yl-1-ethyl-3-phenylurea?
The IUPAC name of 1-cyclohepta[b]pyrrol-2-yl-1-ethyl-3-phenylurea (CID 10613536) is 1-cyclohepta[b]pyrrol-2-yl-1-ethyl-3-phenylurea.
What is the SMILES notation for 1-cyclohepta[b]pyrrol-2-yl-1-ethyl-3-phenylurea?
The canonical SMILES for 1-cyclohepta[b]pyrrol-2-yl-1-ethyl-3-phenylurea is CCN(C(=O)Nc1ccccc1)c1cc2cccccc-2n1.
What is the InChIKey of 1-cyclohepta[b]pyrrol-2-yl-1-ethyl-3-phenylurea?
The InChIKey is RTJQZASIPVSOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O/c1-2-21(18(22)19-15-10-6-4-7-11-15)17-13-14-9-5-3-8-12-16(14)20-17/h3-13H,2H2,1H3,(H,19,22).
What are the key properties of 1-cyclohepta[b]pyrrol-2-yl-1-ethyl-3-phenylurea?
1-cyclohepta[b]pyrrol-2-yl-1-ethyl-3-phenylurea has a molecular weight of 291.35 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohepta[b]pyrrol-2-yl-1-ethyl-3-phenylurea is sourced from PubChem (CID 10613536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).