1-(1-cyanopyrrolidin-3-yl)-1-methyl-3-(4-phenylphenyl)urea

C19H20N4O — CID 122590398

IUPAC1-(1-cyanopyrrolidin-3-yl)-1-methyl-3-(4-phenylphenyl)urea
SMILESCN(C(=O)Nc1ccc(-c2ccccc2)cc1)C1CCN(C#N)C1
InChIInChI=1S/C19H20N4O/c1-22(18-11-12-23(13-18)14-20)19(24)21-17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-10,18H,11-13H2,1H3,(H,21,24)
InChIKeyGWDQHNQUCHQQRO-UHFFFAOYSA-N
MW320.40 g/mol
LogP3.37
Rot. Bonds3

About 1-(1-cyanopyrrolidin-3-yl)-1-methyl-3-(4-phenylphenyl)urea

1-(1-cyanopyrrolidin-3-yl)-1-methyl-3-(4-phenylphenyl)urea (PubChem CID 122590398) has the molecular formula C19H20N4O and a molecular weight of 320.40 g/mol. Its IUPAC name is 1-(1-cyanopyrrolidin-3-yl)-1-methyl-3-(4-phenylphenyl)urea.

Molecular Properties

Compound Name1-(1-cyanopyrrolidin-3-yl)-1-methyl-3-(4-phenylphenyl)urea
PubChem CID122590398
Molecular FormulaC19H20N4O
Molecular Weight320.40 g/mol
Exact Mass320.16
IUPAC Name1-(1-cyanopyrrolidin-3-yl)-1-methyl-3-(4-phenylphenyl)urea
SMILESCN(C(=O)Nc1ccc(-c2ccccc2)cc1)C1CCN(C#N)C1
InChIInChI=1S/C19H20N4O/c1-22(18-11-12-23(13-18)14-20)19(24)21-17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-10,18H,11-13H2,1H3,(H,21,24)
InChIKeyGWDQHNQUCHQQRO-UHFFFAOYSA-N
XLogP3.37
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-cyanopyrrolidin-3-yl)-1-methyl-3-(4-phenylphenyl)urea?
The IUPAC name of 1-(1-cyanopyrrolidin-3-yl)-1-methyl-3-(4-phenylphenyl)urea (CID 122590398) is 1-(1-cyanopyrrolidin-3-yl)-1-methyl-3-(4-phenylphenyl)urea.
What is the SMILES notation for 1-(1-cyanopyrrolidin-3-yl)-1-methyl-3-(4-phenylphenyl)urea?
The canonical SMILES for 1-(1-cyanopyrrolidin-3-yl)-1-methyl-3-(4-phenylphenyl)urea is CN(C(=O)Nc1ccc(-c2ccccc2)cc1)C1CCN(C#N)C1.
What is the InChIKey of 1-(1-cyanopyrrolidin-3-yl)-1-methyl-3-(4-phenylphenyl)urea?
The InChIKey is GWDQHNQUCHQQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O/c1-22(18-11-12-23(13-18)14-20)19(24)21-17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-10,18H,11-13H2,1H3,(H,21,24).
What are the key properties of 1-(1-cyanopyrrolidin-3-yl)-1-methyl-3-(4-phenylphenyl)urea?
1-(1-cyanopyrrolidin-3-yl)-1-methyl-3-(4-phenylphenyl)urea has a molecular weight of 320.40 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyanopyrrolidin-3-yl)-1-methyl-3-(4-phenylphenyl)urea is sourced from PubChem (CID 122590398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).