1-(4-chlorophenyl)-3-[3-(1-cyclopentylpyridin-1-ium-4-yl)phenyl]urea

C23H23ClN3O+ — CID 140731858

IUPAC1-(4-chlorophenyl)-3-[3-(1-cyclopentylpyridin-1-ium-4-yl)phenyl]urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2cc[n+](C3CCCC3)cc2)c1
InChIInChI=1S/C23H22ClN3O/c24-19-8-10-20(11-9-19)25-23(28)26-21-5-3-4-18(16-21)17-12-14-27(15-13-17)22-6-1-2-7-22/h3-5,8-16,22H,1-2,6-7H2,(H-,25,26,28)/p+1
InChIKeySGPHHHOBJPXSSY-UHFFFAOYSA-O
MW392.91 g/mol
LogP6.05
Rot. Bonds4

About 1-(4-chlorophenyl)-3-[3-(1-cyclopentylpyridin-1-ium-4-yl)phenyl]urea

1-(4-chlorophenyl)-3-[3-(1-cyclopentylpyridin-1-ium-4-yl)phenyl]urea (PubChem CID 140731858) has the molecular formula C23H23ClN3O+ and a molecular weight of 392.91 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[3-(1-cyclopentylpyridin-1-ium-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[3-(1-cyclopentylpyridin-1-ium-4-yl)phenyl]urea
PubChem CID140731858
Molecular FormulaC23H23ClN3O+
Molecular Weight392.91 g/mol
Exact Mass392.15
IUPAC Name1-(4-chlorophenyl)-3-[3-(1-cyclopentylpyridin-1-ium-4-yl)phenyl]urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2cc[n+](C3CCCC3)cc2)c1
InChIInChI=1S/C23H22ClN3O/c24-19-8-10-20(11-9-19)25-23(28)26-21-5-3-4-18(16-21)17-12-14-27(15-13-17)22-6-1-2-7-22/h3-5,8-16,22H,1-2,6-7H2,(H-,25,26,28)/p+1
InChIKeySGPHHHOBJPXSSY-UHFFFAOYSA-O
XLogP6.05
TPSA45.01 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.91
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[3-(1-cyclopentylpyridin-1-ium-4-yl)phenyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[3-(1-cyclopentylpyridin-1-ium-4-yl)phenyl]urea (CID 140731858) is 1-(4-chlorophenyl)-3-[3-(1-cyclopentylpyridin-1-ium-4-yl)phenyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[3-(1-cyclopentylpyridin-1-ium-4-yl)phenyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[3-(1-cyclopentylpyridin-1-ium-4-yl)phenyl]urea is O=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2cc[n+](C3CCCC3)cc2)c1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[3-(1-cyclopentylpyridin-1-ium-4-yl)phenyl]urea?
The InChIKey is SGPHHHOBJPXSSY-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H22ClN3O/c24-19-8-10-20(11-9-19)25-23(28)26-21-5-3-4-18(16-21)17-12-14-27(15-13-17)22-6-1-2-7-22/h3-5,8-16,22H,1-2,6-7H2,(H-,25,26,28)/p+1.
What are the key properties of 1-(4-chlorophenyl)-3-[3-(1-cyclopentylpyridin-1-ium-4-yl)phenyl]urea?
1-(4-chlorophenyl)-3-[3-(1-cyclopentylpyridin-1-ium-4-yl)phenyl]urea has a molecular weight of 392.91 g/mol, XLogP of 6.05, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[3-(1-cyclopentylpyridin-1-ium-4-yl)phenyl]urea is sourced from PubChem (CID 140731858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).