1,3-bis[(1-benzyl-5-methylpyrrolidin-3-yl)methyl]urea

C27H38N4O — CID 166232254

IUPAC1,3-bis[(1-benzyl-5-methylpyrrolidin-3-yl)methyl]urea
SMILESCC1CC(CNC(=O)NCC2CC(C)N(Cc3ccccc3)C2)CN1Cc1ccccc1
InChIInChI=1S/C27H38N4O/c1-21-13-25(19-30(21)17-23-9-5-3-6-10-23)15-28-27(32)29-16-26-14-22(2)31(20-26)18-24-11-7-4-8-12-24/h3-12,21-22,25-26H,13-20H2,1-2H3,(H2,28,29,32)
InChIKeyRUZKIBGEBMRHAN-UHFFFAOYSA-N
MW434.63 g/mol
LogP4.11
Rot. Bonds8

About 1,3-bis[(1-benzyl-5-methylpyrrolidin-3-yl)methyl]urea

1,3-bis[(1-benzyl-5-methylpyrrolidin-3-yl)methyl]urea (PubChem CID 166232254) has the molecular formula C27H38N4O and a molecular weight of 434.63 g/mol. Its IUPAC name is 1,3-bis[(1-benzyl-5-methylpyrrolidin-3-yl)methyl]urea.

Molecular Properties

Compound Name1,3-bis[(1-benzyl-5-methylpyrrolidin-3-yl)methyl]urea
PubChem CID166232254
Molecular FormulaC27H38N4O
Molecular Weight434.63 g/mol
Exact Mass434.30
IUPAC Name1,3-bis[(1-benzyl-5-methylpyrrolidin-3-yl)methyl]urea
SMILESCC1CC(CNC(=O)NCC2CC(C)N(Cc3ccccc3)C2)CN1Cc1ccccc1
InChIInChI=1S/C27H38N4O/c1-21-13-25(19-30(21)17-23-9-5-3-6-10-23)15-28-27(32)29-16-26-14-22(2)31(20-26)18-24-11-7-4-8-12-24/h3-12,21-22,25-26H,13-20H2,1-2H3,(H2,28,29,32)
InChIKeyRUZKIBGEBMRHAN-UHFFFAOYSA-N
XLogP4.11
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.63
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[(3S,5R)-1-benzyl-5-methylpyrrolidin-3-yl]methyl]-3-[(2S,3S)-2-methyloxolan-3-yl]urea
CID 124841019
N-[(1-benzyl-5-methylpyrrolidin-3-yl)methyl]-3,5-dihydroxybenzamide
CID 86801413
(3R)-N-[[(3R,5S)-1-benzyl-5-methylpyrrolidin-3-yl]methyl]-3-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxamide
CID 124845128
(2R,4S)-1-benzyl-2-methyl-4-[(sulfamoylamino)methyl]pyrrolidine
CID 124569518
(2S,4S)-1-benzyl-4-chloro-2-methylpyrrolidine
CID 101162371
1-benzyl-6-methylpiperidine-3,4-diol
CID 6421584
(2R,4S)-1-benzyl-4-chloro-2-methylpyrrolidine
CID 131036325
(4S)-1-benzyl-2,4-dimethylpyrrolidine
CID 118651465
(2S,4R)-1-benzyl-2,4-dimethylpyrrolidine
CID 15316822
1-benzyl-N-(cyclopropylmethyl)aziridine-2-carboxamide
CID 5188811
1-[(1-benzyl-5-methylpyrrolidin-3-yl)methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 109430905
N-(1-benzyl-5-methylpyrrolidin-3-yl)-2,2,2-trifluoroacetamide
CID 130914121

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(1-benzyl-5-methylpyrrolidin-3-yl)methyl]urea?
The IUPAC name of 1,3-bis[(1-benzyl-5-methylpyrrolidin-3-yl)methyl]urea (CID 166232254) is 1,3-bis[(1-benzyl-5-methylpyrrolidin-3-yl)methyl]urea.
What is the SMILES notation for 1,3-bis[(1-benzyl-5-methylpyrrolidin-3-yl)methyl]urea?
The canonical SMILES for 1,3-bis[(1-benzyl-5-methylpyrrolidin-3-yl)methyl]urea is CC1CC(CNC(=O)NCC2CC(C)N(Cc3ccccc3)C2)CN1Cc1ccccc1.
What is the InChIKey of 1,3-bis[(1-benzyl-5-methylpyrrolidin-3-yl)methyl]urea?
The InChIKey is RUZKIBGEBMRHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O/c1-21-13-25(19-30(21)17-23-9-5-3-6-10-23)15-28-27(32)29-16-26-14-22(2)31(20-26)18-24-11-7-4-8-12-24/h3-12,21-22,25-26H,13-20H2,1-2H3,(H2,28,29,32).
What are the key properties of 1,3-bis[(1-benzyl-5-methylpyrrolidin-3-yl)methyl]urea?
1,3-bis[(1-benzyl-5-methylpyrrolidin-3-yl)methyl]urea has a molecular weight of 434.63 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(1-benzyl-5-methylpyrrolidin-3-yl)methyl]urea is sourced from PubChem (CID 166232254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).