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

C23H36N4O — CID 25263990

IUPAC1-cyclohexyl-3-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea
SMILESCc1cc(NC(=O)NC2CCCCC2)ccc1N1CCC(N2CCCC2C)C1
InChIInChI=1S/C23H36N4O/c1-17-15-20(25-23(28)24-19-8-4-3-5-9-19)10-11-22(17)26-14-12-21(16-26)27-13-6-7-18(27)2/h10-11,15,18-19,21H,3-9,12-14,16H2,1-2H3,(H2,24,25,28)
InChIKeyVMHFMQVWQIGSIQ-UHFFFAOYSA-N
MW384.57 g/mol
LogP4.51
Rot. Bonds4

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

1-cyclohexyl-3-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea (PubChem CID 25263990) has the molecular formula C23H36N4O and a molecular weight of 384.57 g/mol. Its IUPAC name is 1-cyclohexyl-3-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea
PubChem CID25263990
Molecular FormulaC23H36N4O
Molecular Weight384.57 g/mol
Exact Mass384.29
IUPAC Name1-cyclohexyl-3-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea
SMILESCc1cc(NC(=O)NC2CCCCC2)ccc1N1CCC(N2CCCC2C)C1
InChIInChI=1S/C23H36N4O/c1-17-15-20(25-23(28)24-19-8-4-3-5-9-19)10-11-22(17)26-14-12-21(16-26)27-13-6-7-18(27)2/h10-11,15,18-19,21H,3-9,12-14,16H2,1-2H3,(H2,24,25,28)
InChIKeyVMHFMQVWQIGSIQ-UHFFFAOYSA-N
XLogP4.51
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.57
LogP ≤ 54.51
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-cyclohexyl-3-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea?
The IUPAC name of 1-cyclohexyl-3-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea (CID 25263990) is 1-cyclohexyl-3-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea?
The canonical SMILES for 1-cyclohexyl-3-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea is Cc1cc(NC(=O)NC2CCCCC2)ccc1N1CCC(N2CCCC2C)C1.
What is the InChIKey of 1-cyclohexyl-3-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea?
The InChIKey is VMHFMQVWQIGSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O/c1-17-15-20(25-23(28)24-19-8-4-3-5-9-19)10-11-22(17)26-14-12-21(16-26)27-13-6-7-18(27)2/h10-11,15,18-19,21H,3-9,12-14,16H2,1-2H3,(H2,24,25,28).
What are the key properties of 1-cyclohexyl-3-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea?
1-cyclohexyl-3-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea has a molecular weight of 384.57 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea is sourced from PubChem (CID 25263990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).