1-(1-cyanopyrrolidin-3-yl)-3-[4-(2,4-dichlorophenyl)phenyl]urea

C18H16Cl2N4O — CID 146676365

IUPAC1-(1-cyanopyrrolidin-3-yl)-3-[4-(2,4-dichlorophenyl)phenyl]urea
SMILESN#CN1CCC(NC(=O)Nc2ccc(-c3ccc(Cl)cc3Cl)cc2)C1
InChIInChI=1S/C18H16Cl2N4O/c19-13-3-6-16(17(20)9-13)12-1-4-14(5-2-12)22-18(25)23-15-7-8-24(10-15)11-21/h1-6,9,15H,7-8,10H2,(H2,22,23,25)
InChIKeyVMWQCQUJCAVMMX-UHFFFAOYSA-N
MW375.26 g/mol
LogP4.34
Rot. Bonds3

About 1-(1-cyanopyrrolidin-3-yl)-3-[4-(2,4-dichlorophenyl)phenyl]urea

1-(1-cyanopyrrolidin-3-yl)-3-[4-(2,4-dichlorophenyl)phenyl]urea (PubChem CID 146676365) has the molecular formula C18H16Cl2N4O and a molecular weight of 375.26 g/mol. Its IUPAC name is 1-(1-cyanopyrrolidin-3-yl)-3-[4-(2,4-dichlorophenyl)phenyl]urea.

Molecular Properties

Compound Name1-(1-cyanopyrrolidin-3-yl)-3-[4-(2,4-dichlorophenyl)phenyl]urea
PubChem CID146676365
Molecular FormulaC18H16Cl2N4O
Molecular Weight375.26 g/mol
Exact Mass374.07
IUPAC Name1-(1-cyanopyrrolidin-3-yl)-3-[4-(2,4-dichlorophenyl)phenyl]urea
SMILESN#CN1CCC(NC(=O)Nc2ccc(-c3ccc(Cl)cc3Cl)cc2)C1
InChIInChI=1S/C18H16Cl2N4O/c19-13-3-6-16(17(20)9-13)12-1-4-14(5-2-12)22-18(25)23-15-7-8-24(10-15)11-21/h1-6,9,15H,7-8,10H2,(H2,22,23,25)
InChIKeyVMWQCQUJCAVMMX-UHFFFAOYSA-N
XLogP4.34
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.26
LogP ≤ 54.34
H-Bond Donors ≤ 52
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)-3-[4-(2,4-dichlorophenyl)phenyl]urea?
The IUPAC name of 1-(1-cyanopyrrolidin-3-yl)-3-[4-(2,4-dichlorophenyl)phenyl]urea (CID 146676365) is 1-(1-cyanopyrrolidin-3-yl)-3-[4-(2,4-dichlorophenyl)phenyl]urea.
What is the SMILES notation for 1-(1-cyanopyrrolidin-3-yl)-3-[4-(2,4-dichlorophenyl)phenyl]urea?
The canonical SMILES for 1-(1-cyanopyrrolidin-3-yl)-3-[4-(2,4-dichlorophenyl)phenyl]urea is N#CN1CCC(NC(=O)Nc2ccc(-c3ccc(Cl)cc3Cl)cc2)C1.
What is the InChIKey of 1-(1-cyanopyrrolidin-3-yl)-3-[4-(2,4-dichlorophenyl)phenyl]urea?
The InChIKey is VMWQCQUJCAVMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N4O/c19-13-3-6-16(17(20)9-13)12-1-4-14(5-2-12)22-18(25)23-15-7-8-24(10-15)11-21/h1-6,9,15H,7-8,10H2,(H2,22,23,25).
What are the key properties of 1-(1-cyanopyrrolidin-3-yl)-3-[4-(2,4-dichlorophenyl)phenyl]urea?
1-(1-cyanopyrrolidin-3-yl)-3-[4-(2,4-dichlorophenyl)phenyl]urea has a molecular weight of 375.26 g/mol, XLogP of 4.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyanopyrrolidin-3-yl)-3-[4-(2,4-dichlorophenyl)phenyl]urea is sourced from PubChem (CID 146676365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).