1,3-bis(methoxymethyl)-1-[[4-[[4-[[methoxymethyl(methoxymethylcarbamoyl)amino]methyl]phenyl]methyl]phenyl]methyl]urea

C25H36N4O6 — CID 122578284

IUPAC1,3-bis(methoxymethyl)-1-[[4-[[4-[[methoxymethyl(methoxymethylcarbamoyl)amino]methyl]phenyl]methyl]phenyl]methyl]urea
SMILESCOCNC(=O)N(COC)Cc1ccc(Cc2ccc(CN(COC)C(=O)NCOC)cc2)cc1
InChIInChI=1S/C25H36N4O6/c1-32-16-26-24(30)28(18-34-3)14-22-9-5-20(6-10-22)13-21-7-11-23(12-8-21)15-29(19-35-4)25(31)27-17-33-2/h5-12H,13-19H2,1-4H3,(H,26,30)(H,27,31)
InChIKeyUZMMEFSPRAPKSA-UHFFFAOYSA-N
MW488.59 g/mol
LogP2.72
Rot. Bonds14

About 1,3-bis(methoxymethyl)-1-[[4-[[4-[[methoxymethyl(methoxymethylcarbamoyl)amino]methyl]phenyl]methyl]phenyl]methyl]urea

1,3-bis(methoxymethyl)-1-[[4-[[4-[[methoxymethyl(methoxymethylcarbamoyl)amino]methyl]phenyl]methyl]phenyl]methyl]urea (PubChem CID 122578284) has the molecular formula C25H36N4O6 and a molecular weight of 488.59 g/mol. Its IUPAC name is 1,3-bis(methoxymethyl)-1-[[4-[[4-[[methoxymethyl(methoxymethylcarbamoyl)amino]methyl]phenyl]methyl]phenyl]methyl]urea.

Molecular Properties

Compound Name1,3-bis(methoxymethyl)-1-[[4-[[4-[[methoxymethyl(methoxymethylcarbamoyl)amino]methyl]phenyl]methyl]phenyl]methyl]urea
PubChem CID122578284
Molecular FormulaC25H36N4O6
Molecular Weight488.59 g/mol
Exact Mass488.26
IUPAC Name1,3-bis(methoxymethyl)-1-[[4-[[4-[[methoxymethyl(methoxymethylcarbamoyl)amino]methyl]phenyl]methyl]phenyl]methyl]urea
SMILESCOCNC(=O)N(COC)Cc1ccc(Cc2ccc(CN(COC)C(=O)NCOC)cc2)cc1
InChIInChI=1S/C25H36N4O6/c1-32-16-26-24(30)28(18-34-3)14-22-9-5-20(6-10-22)13-21-7-11-23(12-8-21)15-29(19-35-4)25(31)27-17-33-2/h5-12H,13-19H2,1-4H3,(H,26,30)(H,27,31)
InChIKeyUZMMEFSPRAPKSA-UHFFFAOYSA-N
XLogP2.72
TPSA101.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1,3-bis(methoxymethyl)-1-[[4-[[4-[[methoxymethyl(methoxymethylcarbamoyl)amino]methyl]phenyl]methyl]phenyl]methyl]urea with MolForge

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Related Compounds

benzyl(methoxymethyl)carbamic acid
CID 67355531
3-[2-(dimethylamino)ethyl]-1-(2-methoxyethyl)-1-[(4-methylphenyl)methyl]urea
CID 119064153
1,1,3-tris[[4-(2-methylpropoxy)phenyl]methyl]urea
CID 175674842
(111C)methyl N,N-dibenzylcarbamate
CID 10106358
1-ethyl-1-[(4-methoxyphenyl)methyl]-3-(2-phenylethyl)urea
CID 71889703
1-benzyl-1-(2-methoxyethyl)-3-pentylurea
CID 86913997
1,1-dibenzyl-3-[(3-methoxyphenyl)methyl]urea
CID 108898350
1-[(4-methoxyphenyl)methyl]-1,3-dimethylurea
CID 115575178
3-benzyl-1-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)urea
CID 52906852
methyl 2-[4-[[4-(2-methoxy-2-oxoacetyl)phenyl]methyl]phenyl]-2-oxoacetate
CID 59775753
3-[(4-fluorophenyl)methyl]-1,1-bis(2-methoxyethyl)urea
CID 44756384
1,1-dibenzyl-3-[2-(4-methylphenyl)ethyl]urea
CID 108891110

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(methoxymethyl)-1-[[4-[[4-[[methoxymethyl(methoxymethylcarbamoyl)amino]methyl]phenyl]methyl]phenyl]methyl]urea?
The IUPAC name of 1,3-bis(methoxymethyl)-1-[[4-[[4-[[methoxymethyl(methoxymethylcarbamoyl)amino]methyl]phenyl]methyl]phenyl]methyl]urea (CID 122578284) is 1,3-bis(methoxymethyl)-1-[[4-[[4-[[methoxymethyl(methoxymethylcarbamoyl)amino]methyl]phenyl]methyl]phenyl]methyl]urea.
What is the SMILES notation for 1,3-bis(methoxymethyl)-1-[[4-[[4-[[methoxymethyl(methoxymethylcarbamoyl)amino]methyl]phenyl]methyl]phenyl]methyl]urea?
The canonical SMILES for 1,3-bis(methoxymethyl)-1-[[4-[[4-[[methoxymethyl(methoxymethylcarbamoyl)amino]methyl]phenyl]methyl]phenyl]methyl]urea is COCNC(=O)N(COC)Cc1ccc(Cc2ccc(CN(COC)C(=O)NCOC)cc2)cc1.
What is the InChIKey of 1,3-bis(methoxymethyl)-1-[[4-[[4-[[methoxymethyl(methoxymethylcarbamoyl)amino]methyl]phenyl]methyl]phenyl]methyl]urea?
The InChIKey is UZMMEFSPRAPKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O6/c1-32-16-26-24(30)28(18-34-3)14-22-9-5-20(6-10-22)13-21-7-11-23(12-8-21)15-29(19-35-4)25(31)27-17-33-2/h5-12H,13-19H2,1-4H3,(H,26,30)(H,27,31).
What are the key properties of 1,3-bis(methoxymethyl)-1-[[4-[[4-[[methoxymethyl(methoxymethylcarbamoyl)amino]methyl]phenyl]methyl]phenyl]methyl]urea?
1,3-bis(methoxymethyl)-1-[[4-[[4-[[methoxymethyl(methoxymethylcarbamoyl)amino]methyl]phenyl]methyl]phenyl]methyl]urea has a molecular weight of 488.59 g/mol, XLogP of 2.72, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(methoxymethyl)-1-[[4-[[4-[[methoxymethyl(methoxymethylcarbamoyl)amino]methyl]phenyl]methyl]phenyl]methyl]urea is sourced from PubChem (CID 122578284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).