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

C22H34N4O — CID 25263989

IUPAC1-cyclohexyl-3-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea
SMILESCC1CCCN1C1CCN(c2ccc(NC(=O)NC3CCCCC3)cc2)C1
InChIInChI=1S/C22H34N4O/c1-17-6-5-14-26(17)21-13-15-25(16-21)20-11-9-19(10-12-20)24-22(27)23-18-7-3-2-4-8-18/h9-12,17-18,21H,2-8,13-16H2,1H3,(H2,23,24,27)
InChIKeyZFXGNBOXQNGCFE-UHFFFAOYSA-N
MW370.54 g/mol
LogP4.20
Rot. Bonds4

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

1-cyclohexyl-3-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea (PubChem CID 25263989) has the molecular formula C22H34N4O and a molecular weight of 370.54 g/mol. Its IUPAC name is 1-cyclohexyl-3-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea
PubChem CID25263989
Molecular FormulaC22H34N4O
Molecular Weight370.54 g/mol
Exact Mass370.27
IUPAC Name1-cyclohexyl-3-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea
SMILESCC1CCCN1C1CCN(c2ccc(NC(=O)NC3CCCCC3)cc2)C1
InChIInChI=1S/C22H34N4O/c1-17-6-5-14-26(17)21-13-15-25(16-21)20-11-9-19(10-12-20)24-22(27)23-18-7-3-2-4-8-18/h9-12,17-18,21H,2-8,13-16H2,1H3,(H2,23,24,27)
InChIKeyZFXGNBOXQNGCFE-UHFFFAOYSA-N
XLogP4.20
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 54.20
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-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea?
The IUPAC name of 1-cyclohexyl-3-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea (CID 25263989) is 1-cyclohexyl-3-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea?
The canonical SMILES for 1-cyclohexyl-3-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea is CC1CCCN1C1CCN(c2ccc(NC(=O)NC3CCCCC3)cc2)C1.
What is the InChIKey of 1-cyclohexyl-3-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea?
The InChIKey is ZFXGNBOXQNGCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O/c1-17-6-5-14-26(17)21-13-15-25(16-21)20-11-9-19(10-12-20)24-22(27)23-18-7-3-2-4-8-18/h9-12,17-18,21H,2-8,13-16H2,1H3,(H2,23,24,27).
What are the key properties of 1-cyclohexyl-3-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea?
1-cyclohexyl-3-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea has a molecular weight of 370.54 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea is sourced from PubChem (CID 25263989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).