3-[(3,5-dimethoxyphenyl)methyl]-1-[1-[(3,5-dimethoxyphenyl)methyl]-4-formylpiperidin-4-yl]-1-methylurea

C26H35N3O6 — CID 89103114

IUPAC3-[(3,5-dimethoxyphenyl)methyl]-1-[1-[(3,5-dimethoxyphenyl)methyl]-4-formylpiperidin-4-yl]-1-methylurea
SMILESCOc1cc(CNC(=O)N(C)C2(C=O)CCN(Cc3cc(OC)cc(OC)c3)CC2)cc(OC)c1
InChIInChI=1S/C26H35N3O6/c1-28(25(31)27-16-19-10-21(32-2)14-22(11-19)33-3)26(18-30)6-8-29(9-7-26)17-20-12-23(34-4)15-24(13-20)35-5/h10-15,18H,6-9,16-17H2,1-5H3,(H,27,31)
InChIKeyGGRGKKVWPKNJCP-UHFFFAOYSA-N
MW485.58 g/mol
LogP3.10
Rot. Bonds10

About 3-[(3,5-dimethoxyphenyl)methyl]-1-[1-[(3,5-dimethoxyphenyl)methyl]-4-formylpiperidin-4-yl]-1-methylurea

3-[(3,5-dimethoxyphenyl)methyl]-1-[1-[(3,5-dimethoxyphenyl)methyl]-4-formylpiperidin-4-yl]-1-methylurea (PubChem CID 89103114) has the molecular formula C26H35N3O6 and a molecular weight of 485.58 g/mol. Its IUPAC name is 3-[(3,5-dimethoxyphenyl)methyl]-1-[1-[(3,5-dimethoxyphenyl)methyl]-4-formylpiperidin-4-yl]-1-methylurea.

Molecular Properties

Compound Name3-[(3,5-dimethoxyphenyl)methyl]-1-[1-[(3,5-dimethoxyphenyl)methyl]-4-formylpiperidin-4-yl]-1-methylurea
PubChem CID89103114
Molecular FormulaC26H35N3O6
Molecular Weight485.58 g/mol
Exact Mass485.25
IUPAC Name3-[(3,5-dimethoxyphenyl)methyl]-1-[1-[(3,5-dimethoxyphenyl)methyl]-4-formylpiperidin-4-yl]-1-methylurea
SMILESCOc1cc(CNC(=O)N(C)C2(C=O)CCN(Cc3cc(OC)cc(OC)c3)CC2)cc(OC)c1
InChIInChI=1S/C26H35N3O6/c1-28(25(31)27-16-19-10-21(32-2)14-22(11-19)33-3)26(18-30)6-8-29(9-7-26)17-20-12-23(34-4)15-24(13-20)35-5/h10-15,18H,6-9,16-17H2,1-5H3,(H,27,31)
InChIKeyGGRGKKVWPKNJCP-UHFFFAOYSA-N
XLogP3.10
TPSA89.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-[(3,5-dimethoxyphenyl)methyl]-1-[1-[(3,5-dimethoxyphenyl)methyl]-4-formylpiperidin-4-yl]-1-(3-methoxypropyl)urea
CID 89103134
1-benzyl-1-[1-[(3,5-dimethoxyphenyl)methyl]-4-formylpiperidin-4-yl]-3-[(3-methoxyphenyl)methyl]urea
CID 89103139
1-[(3,5-dimethoxyphenyl)methyl]-4-imidazol-1-yl-N,N-dimethylpiperidine-4-carboxamide
CID 155877437
1-[4-formyl-1-(naphthalen-1-ylmethyl)piperidin-4-yl]-3-[(3-methoxyphenyl)methyl]-1-(pyridin-4-ylmethyl)urea
CID 89103140
1-[4-formyl-1-(naphthalen-1-ylmethyl)piperidin-4-yl]-3-[(3-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)urea
CID 89103119
1-[4-formyl-1-(naphthalen-1-ylmethyl)piperidin-4-yl]-1-(3-hydroxypropyl)-3-[(3-methoxyphenyl)methyl]urea
CID 89073492
1-[4-formyl-1-(naphthalen-1-ylmethyl)piperidin-4-yl]-3-[(3-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)urea
CID 89073486
1,3-dibenzyl-N-[(3,5-dimethoxyphenyl)methyl]pyrrolidine-3-carboxamide
CID 71726690
1-(1,3-benzodioxol-5-ylmethyl)-N-[(3,5-dimethoxyphenyl)methyl]-4-(2-methylpropyl)piperidine-4-carboxamide
CID 24952295
(3,5-dimethoxyphenyl)methylcarbamic acid
CID 67370524
2-[(3,5-dimethoxyphenyl)methylamino]-N-ethyl-N-methylacetamide
CID 104923347
N-[(3,5-dimethoxyphenyl)methyl]-1-[4-(morpholin-4-ylmethyl)phenyl]methanamine
CID 78809930

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethoxyphenyl)methyl]-1-[1-[(3,5-dimethoxyphenyl)methyl]-4-formylpiperidin-4-yl]-1-methylurea?
The IUPAC name of 3-[(3,5-dimethoxyphenyl)methyl]-1-[1-[(3,5-dimethoxyphenyl)methyl]-4-formylpiperidin-4-yl]-1-methylurea (CID 89103114) is 3-[(3,5-dimethoxyphenyl)methyl]-1-[1-[(3,5-dimethoxyphenyl)methyl]-4-formylpiperidin-4-yl]-1-methylurea.
What is the SMILES notation for 3-[(3,5-dimethoxyphenyl)methyl]-1-[1-[(3,5-dimethoxyphenyl)methyl]-4-formylpiperidin-4-yl]-1-methylurea?
The canonical SMILES for 3-[(3,5-dimethoxyphenyl)methyl]-1-[1-[(3,5-dimethoxyphenyl)methyl]-4-formylpiperidin-4-yl]-1-methylurea is COc1cc(CNC(=O)N(C)C2(C=O)CCN(Cc3cc(OC)cc(OC)c3)CC2)cc(OC)c1.
What is the InChIKey of 3-[(3,5-dimethoxyphenyl)methyl]-1-[1-[(3,5-dimethoxyphenyl)methyl]-4-formylpiperidin-4-yl]-1-methylurea?
The InChIKey is GGRGKKVWPKNJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O6/c1-28(25(31)27-16-19-10-21(32-2)14-22(11-19)33-3)26(18-30)6-8-29(9-7-26)17-20-12-23(34-4)15-24(13-20)35-5/h10-15,18H,6-9,16-17H2,1-5H3,(H,27,31).
What are the key properties of 3-[(3,5-dimethoxyphenyl)methyl]-1-[1-[(3,5-dimethoxyphenyl)methyl]-4-formylpiperidin-4-yl]-1-methylurea?
3-[(3,5-dimethoxyphenyl)methyl]-1-[1-[(3,5-dimethoxyphenyl)methyl]-4-formylpiperidin-4-yl]-1-methylurea has a molecular weight of 485.58 g/mol, XLogP of 3.10, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethoxyphenyl)methyl]-1-[1-[(3,5-dimethoxyphenyl)methyl]-4-formylpiperidin-4-yl]-1-methylurea is sourced from PubChem (CID 89103114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).