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1-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]urea

C22H36N4O — CID 52504194

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]urea
SMILESCN(Cc1ccccc1CNC(=O)NC[C@H]1CCCN1C)C1CCCCC1
InChIInChI=1S/C22H36N4O/c1-25-14-8-13-21(25)16-24-22(27)23-15-18-9-6-7-10-19(18)17-26(2)20-11-4-3-5-12-20/h6-7,9-10,20-21H,3-5,8,11-17H2,1-2H3,(H2,23,24,27)/t21-/m1/s1
InChIKeyFJWHRMWLPGRTGI-OAQYLSRUSA-N
MW372.56 g/mol
LogP3.34
Rot. Bonds7

About 1-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]urea

1-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]urea (PubChem CID 52504194) has the molecular formula C22H36N4O and a molecular weight of 372.56 g/mol. Its IUPAC name is 1-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]urea.

Molecular Properties

Compound Name1-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]urea
PubChem CID52504194
Molecular FormulaC22H36N4O
Molecular Weight372.56 g/mol
Exact Mass372.29
IUPAC Name1-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]urea
SMILESCN(Cc1ccccc1CNC(=O)NC[C@H]1CCCN1C)C1CCCCC1
InChIInChI=1S/C22H36N4O/c1-25-14-8-13-21(25)16-24-22(27)23-15-18-9-6-7-10-19(18)17-26(2)20-11-4-3-5-12-20/h6-7,9-10,20-21H,3-5,8,11-17H2,1-2H3,(H2,23,24,27)/t21-/m1/s1
InChIKeyFJWHRMWLPGRTGI-OAQYLSRUSA-N
XLogP3.34
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.56
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]urea?
The IUPAC name of 1-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]urea (CID 52504194) is 1-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]urea.
What is the SMILES notation for 1-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]urea?
The canonical SMILES for 1-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]urea is CN(Cc1ccccc1CNC(=O)NC[C@H]1CCCN1C)C1CCCCC1.
What is the InChIKey of 1-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]urea?
The InChIKey is FJWHRMWLPGRTGI-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H36N4O/c1-25-14-8-13-21(25)16-24-22(27)23-15-18-9-6-7-10-19(18)17-26(2)20-11-4-3-5-12-20/h6-7,9-10,20-21H,3-5,8,11-17H2,1-2H3,(H2,23,24,27)/t21-/m1/s1.
What are the key properties of 1-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]urea?
1-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]urea has a molecular weight of 372.56 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]urea is sourced from PubChem (CID 52504194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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