1-benzyl-1-(1-benzylpyrrolidin-3-yl)-3-[(4-methylphenyl)methyl]urea

C27H31N3O — CID 68753049

IUPAC1-benzyl-1-(1-benzylpyrrolidin-3-yl)-3-[(4-methylphenyl)methyl]urea
SMILESCc1ccc(CNC(=O)N(Cc2ccccc2)C2CCN(Cc3ccccc3)C2)cc1
InChIInChI=1S/C27H31N3O/c1-22-12-14-23(15-13-22)18-28-27(31)30(20-25-10-6-3-7-11-25)26-16-17-29(21-26)19-24-8-4-2-5-9-24/h2-15,26H,16-21H2,1H3,(H,28,31)
InChIKeyYDLIBWXCAMWVPQ-UHFFFAOYSA-N
MW413.57 g/mol
LogP4.98
Rot. Bonds7

About 1-benzyl-1-(1-benzylpyrrolidin-3-yl)-3-[(4-methylphenyl)methyl]urea

1-benzyl-1-(1-benzylpyrrolidin-3-yl)-3-[(4-methylphenyl)methyl]urea (PubChem CID 68753049) has the molecular formula C27H31N3O and a molecular weight of 413.57 g/mol. Its IUPAC name is 1-benzyl-1-(1-benzylpyrrolidin-3-yl)-3-[(4-methylphenyl)methyl]urea.

Molecular Properties

Compound Name1-benzyl-1-(1-benzylpyrrolidin-3-yl)-3-[(4-methylphenyl)methyl]urea
PubChem CID68753049
Molecular FormulaC27H31N3O
Molecular Weight413.57 g/mol
Exact Mass413.25
IUPAC Name1-benzyl-1-(1-benzylpyrrolidin-3-yl)-3-[(4-methylphenyl)methyl]urea
SMILESCc1ccc(CNC(=O)N(Cc2ccccc2)C2CCN(Cc3ccccc3)C2)cc1
InChIInChI=1S/C27H31N3O/c1-22-12-14-23(15-13-22)18-28-27(31)30(20-25-10-6-3-7-11-25)26-16-17-29(21-26)19-24-8-4-2-5-9-24/h2-15,26H,16-21H2,1H3,(H,28,31)
InChIKeyYDLIBWXCAMWVPQ-UHFFFAOYSA-N
XLogP4.98
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-benzyl-1-[(4-methylphenyl)methyl]-1-[1-(2-methylpropyl)piperidin-4-yl]urea
CID 10293998
1-(1-benzylpyrrolidin-3-yl)-1-ethyl-3-[(4-fluorophenyl)methyl]urea
CID 53234558
1-[[4-[(benzylamino)methyl]phenyl]methyl]-1-(1-benzylpyrrolidin-3-yl)-3-(2-naphthalen-1-ylethyl)urea
CID 69170012
1-(1-benzylpyrrolidin-3-yl)-3-[(3,4-dichlorophenyl)methyl]-1-ethylurea
CID 53234320
1-(1-benzylpyrrolidin-3-yl)-3-[(3,4-difluorophenyl)methyl]-1-ethylurea
CID 123920650
1-(1-benzylpyrrolidin-3-yl)-1-ethyl-3-(2-phenylethyl)urea
CID 53234561
1-cyclopropyl-1-[(4-fluorophenyl)methyl]-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]urea
CID 86914093
1-(1-benzylpiperidin-4-yl)-1-[[3-[4-[(2-methoxyethylamino)methyl]phenyl]phenyl]methyl]-3-(2-phenylethyl)urea
CID 44534962
1-(1-benzylpiperidin-4-yl)-3-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]urea
CID 141100659
1-benzyl-3-tert-butyl-1-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]urea
CID 141100657
1-benzyl-1-cyclopropyl-3-ethylurea
CID 127578302
1-benzyl-1-ethyl-3-[(4-methylphenyl)methyl]urea
CID 108899084

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-(1-benzylpyrrolidin-3-yl)-3-[(4-methylphenyl)methyl]urea?
The IUPAC name of 1-benzyl-1-(1-benzylpyrrolidin-3-yl)-3-[(4-methylphenyl)methyl]urea (CID 68753049) is 1-benzyl-1-(1-benzylpyrrolidin-3-yl)-3-[(4-methylphenyl)methyl]urea.
What is the SMILES notation for 1-benzyl-1-(1-benzylpyrrolidin-3-yl)-3-[(4-methylphenyl)methyl]urea?
The canonical SMILES for 1-benzyl-1-(1-benzylpyrrolidin-3-yl)-3-[(4-methylphenyl)methyl]urea is Cc1ccc(CNC(=O)N(Cc2ccccc2)C2CCN(Cc3ccccc3)C2)cc1.
What is the InChIKey of 1-benzyl-1-(1-benzylpyrrolidin-3-yl)-3-[(4-methylphenyl)methyl]urea?
The InChIKey is YDLIBWXCAMWVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O/c1-22-12-14-23(15-13-22)18-28-27(31)30(20-25-10-6-3-7-11-25)26-16-17-29(21-26)19-24-8-4-2-5-9-24/h2-15,26H,16-21H2,1H3,(H,28,31).
What are the key properties of 1-benzyl-1-(1-benzylpyrrolidin-3-yl)-3-[(4-methylphenyl)methyl]urea?
1-benzyl-1-(1-benzylpyrrolidin-3-yl)-3-[(4-methylphenyl)methyl]urea has a molecular weight of 413.57 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-(1-benzylpyrrolidin-3-yl)-3-[(4-methylphenyl)methyl]urea is sourced from PubChem (CID 68753049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).