1-(3,5-dichlorophenyl)-3-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea

C22H26Cl2N4O — CID 25263864

IUPAC1-(3,5-dichlorophenyl)-3-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea
SMILESCC1CCCN1C1CCN(c2ccc(NC(=O)Nc3cc(Cl)cc(Cl)c3)cc2)C1
InChIInChI=1S/C22H26Cl2N4O/c1-15-3-2-9-28(15)21-8-10-27(14-21)20-6-4-18(5-7-20)25-22(29)26-19-12-16(23)11-17(24)13-19/h4-7,11-13,15,21H,2-3,8-10,14H2,1H3,(H2,25,26,29)
InChIKeyGURFDWVYTCEBLB-UHFFFAOYSA-N
MW433.38 g/mol
LogP5.70
Rot. Bonds4

About 1-(3,5-dichlorophenyl)-3-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea

1-(3,5-dichlorophenyl)-3-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea (PubChem CID 25263864) has the molecular formula C22H26Cl2N4O and a molecular weight of 433.38 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-3-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea.

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)-3-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea
PubChem CID25263864
Molecular FormulaC22H26Cl2N4O
Molecular Weight433.38 g/mol
Exact Mass432.15
IUPAC Name1-(3,5-dichlorophenyl)-3-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea
SMILESCC1CCCN1C1CCN(c2ccc(NC(=O)Nc3cc(Cl)cc(Cl)c3)cc2)C1
InChIInChI=1S/C22H26Cl2N4O/c1-15-3-2-9-28(15)21-8-10-27(14-21)20-6-4-18(5-7-20)25-22(29)26-19-12-16(23)11-17(24)13-19/h4-7,11-13,15,21H,2-3,8-10,14H2,1H3,(H2,25,26,29)
InChIKeyGURFDWVYTCEBLB-UHFFFAOYSA-N
XLogP5.70
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.38
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorophenyl)-3-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea?
The IUPAC name of 1-(3,5-dichlorophenyl)-3-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea (CID 25263864) is 1-(3,5-dichlorophenyl)-3-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea.
What is the SMILES notation for 1-(3,5-dichlorophenyl)-3-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea?
The canonical SMILES for 1-(3,5-dichlorophenyl)-3-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea is CC1CCCN1C1CCN(c2ccc(NC(=O)Nc3cc(Cl)cc(Cl)c3)cc2)C1.
What is the InChIKey of 1-(3,5-dichlorophenyl)-3-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea?
The InChIKey is GURFDWVYTCEBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2N4O/c1-15-3-2-9-28(15)21-8-10-27(14-21)20-6-4-18(5-7-20)25-22(29)26-19-12-16(23)11-17(24)13-19/h4-7,11-13,15,21H,2-3,8-10,14H2,1H3,(H2,25,26,29).
What are the key properties of 1-(3,5-dichlorophenyl)-3-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea?
1-(3,5-dichlorophenyl)-3-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea has a molecular weight of 433.38 g/mol, XLogP of 5.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorophenyl)-3-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea is sourced from PubChem (CID 25263864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).