1-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-phenylurea

C19H23N3O2 — CID 4246400

IUPAC1-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-phenylurea
SMILESCOc1ccc(N2CCC(CNC(=O)Nc3ccccc3)C2)cc1
InChIInChI=1S/C19H23N3O2/c1-24-18-9-7-17(8-10-18)22-12-11-15(14-22)13-20-19(23)21-16-5-3-2-4-6-16/h2-10,15H,11-14H2,1H3,(H2,20,21,23)
InChIKeyVNWVBDVRTRNBSU-UHFFFAOYSA-N
MW325.41 g/mol
LogP3.34
Rot. Bonds5

About 1-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-phenylurea

1-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-phenylurea (PubChem CID 4246400) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 1-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-phenylurea.

Molecular Properties

Compound Name1-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-phenylurea
PubChem CID4246400
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name1-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-phenylurea
SMILESCOc1ccc(N2CCC(CNC(=O)Nc3ccccc3)C2)cc1
InChIInChI=1S/C19H23N3O2/c1-24-18-9-7-17(8-10-18)22-12-11-15(14-22)13-20-19(23)21-16-5-3-2-4-6-16/h2-10,15H,11-14H2,1H3,(H2,20,21,23)
InChIKeyVNWVBDVRTRNBSU-UHFFFAOYSA-N
XLogP3.34
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-phenylurea?
The IUPAC name of 1-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-phenylurea (CID 4246400) is 1-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-phenylurea.
What is the SMILES notation for 1-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-phenylurea?
The canonical SMILES for 1-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-phenylurea is COc1ccc(N2CCC(CNC(=O)Nc3ccccc3)C2)cc1.
What is the InChIKey of 1-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-phenylurea?
The InChIKey is VNWVBDVRTRNBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-24-18-9-7-17(8-10-18)22-12-11-15(14-22)13-20-19(23)21-16-5-3-2-4-6-16/h2-10,15H,11-14H2,1H3,(H2,20,21,23).
What are the key properties of 1-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-phenylurea?
1-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-phenylurea has a molecular weight of 325.41 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-phenylurea is sourced from PubChem (CID 4246400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).