1-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-(4-phenoxyphenyl)urea

C29H34N4O2 — CID 71625828

IUPAC1-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-(4-phenoxyphenyl)urea
SMILESCc1cc(NC(=O)Nc2ccc(Oc3ccccc3)cc2)ccc1N1CCC(N2CCCC2C)C1
InChIInChI=1S/C29H34N4O2/c1-21-19-24(12-15-28(21)32-18-16-25(20-32)33-17-6-7-22(33)2)31-29(34)30-23-10-13-27(14-11-23)35-26-8-4-3-5-9-26/h3-5,8-15,19,22,25H,6-7,16-18,20H2,1-2H3,(H2,30,31,34)
InChIKeyCPLAFNKZMOZIDZ-UHFFFAOYSA-N
MW470.62 g/mol
LogP6.49
Rot. Bonds6

About 1-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-(4-phenoxyphenyl)urea

1-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-(4-phenoxyphenyl)urea (PubChem CID 71625828) has the molecular formula C29H34N4O2 and a molecular weight of 470.62 g/mol. Its IUPAC name is 1-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-(4-phenoxyphenyl)urea.

Molecular Properties

Compound Name1-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-(4-phenoxyphenyl)urea
PubChem CID71625828
Molecular FormulaC29H34N4O2
Molecular Weight470.62 g/mol
Exact Mass470.27
IUPAC Name1-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-(4-phenoxyphenyl)urea
SMILESCc1cc(NC(=O)Nc2ccc(Oc3ccccc3)cc2)ccc1N1CCC(N2CCCC2C)C1
InChIInChI=1S/C29H34N4O2/c1-21-19-24(12-15-28(21)32-18-16-25(20-32)33-17-6-7-22(33)2)31-29(34)30-23-10-13-27(14-11-23)35-26-8-4-3-5-9-26/h3-5,8-15,19,22,25H,6-7,16-18,20H2,1-2H3,(H2,30,31,34)
InChIKeyCPLAFNKZMOZIDZ-UHFFFAOYSA-N
XLogP6.49
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.62
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-(4-phenoxyphenyl)urea?
The IUPAC name of 1-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-(4-phenoxyphenyl)urea (CID 71625828) is 1-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-(4-phenoxyphenyl)urea.
What is the SMILES notation for 1-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-(4-phenoxyphenyl)urea?
The canonical SMILES for 1-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-(4-phenoxyphenyl)urea is Cc1cc(NC(=O)Nc2ccc(Oc3ccccc3)cc2)ccc1N1CCC(N2CCCC2C)C1.
What is the InChIKey of 1-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-(4-phenoxyphenyl)urea?
The InChIKey is CPLAFNKZMOZIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O2/c1-21-19-24(12-15-28(21)32-18-16-25(20-32)33-17-6-7-22(33)2)31-29(34)30-23-10-13-27(14-11-23)35-26-8-4-3-5-9-26/h3-5,8-15,19,22,25H,6-7,16-18,20H2,1-2H3,(H2,30,31,34).
What are the key properties of 1-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-(4-phenoxyphenyl)urea?
1-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-(4-phenoxyphenyl)urea has a molecular weight of 470.62 g/mol, XLogP of 6.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-(4-phenoxyphenyl)urea is sourced from PubChem (CID 71625828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).