3-[[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]methyl]-1,1-dimethylurea

C25H36N4O3 — CID 44538852

IUPAC3-[[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]methyl]-1,1-dimethylurea
SMILESCOc1ccccc1N1CCN(CCCCOc2ccc(CNC(=O)N(C)C)cc2)CC1
InChIInChI=1S/C25H36N4O3/c1-27(2)25(30)26-20-21-10-12-22(13-11-21)32-19-7-6-14-28-15-17-29(18-16-28)23-8-4-5-9-24(23)31-3/h4-5,8-13H,6-7,14-20H2,1-3H3,(H,26,30)
InChIKeyREIMJCRSYDEDLR-UHFFFAOYSA-N
MW440.59 g/mol
LogP3.45
Rot. Bonds10

About 3-[[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]methyl]-1,1-dimethylurea

3-[[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]methyl]-1,1-dimethylurea (PubChem CID 44538852) has the molecular formula C25H36N4O3 and a molecular weight of 440.59 g/mol. Its IUPAC name is 3-[[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]methyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]methyl]-1,1-dimethylurea
PubChem CID44538852
Molecular FormulaC25H36N4O3
Molecular Weight440.59 g/mol
Exact Mass440.28
IUPAC Name3-[[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]methyl]-1,1-dimethylurea
SMILESCOc1ccccc1N1CCN(CCCCOc2ccc(CNC(=O)N(C)C)cc2)CC1
InChIInChI=1S/C25H36N4O3/c1-27(2)25(30)26-20-21-10-12-22(13-11-21)32-19-7-6-14-28-15-17-29(18-16-28)23-8-4-5-9-24(23)31-3/h4-5,8-13H,6-7,14-20H2,1-3H3,(H,26,30)
InChIKeyREIMJCRSYDEDLR-UHFFFAOYSA-N
XLogP3.45
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]methyl]pentanamide
CID 139749928
[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]methanamine
CID 139749924
[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]phenyl]methyl carbamate
CID 44538760
1-(2-methoxyphenyl)-4-[3-(4-phenylmethoxyphenoxy)propyl]piperazine
CID 139690645
N-[(4-tert-butylphenyl)methyl]-5-[4-(2-methoxyphenyl)piperazin-1-yl]pentanamide
CID 162676059
2-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]isoindole-1,3-dione
CID 10323108
1-[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]phenoxy]butyl]-4-(2-methoxyphenyl)piperazine
CID 44538453
1-(2-methoxyphenyl)-4-[4-[4-[2-(5-methyltetrazol-5-yl)ethyl]phenoxy]butyl]piperazine
CID 66909941
1-(2-methoxyphenyl)-4-[4-[4-(tetrazol-2-ylmethyl)phenoxy]butyl]piperazine
CID 44538141
N-amino-N-[2-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]ethyl]methanimidamide
CID 143901770
N'-[(4-chlorophenyl)methyl]-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]oxamide
CID 42268780
1-(2-methoxyphenyl)-4-[4-[4-[(5-methyltetrazol-1-yl)methyl]phenoxy]butyl]piperazine
CID 44538353

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]methyl]-1,1-dimethylurea?
The IUPAC name of 3-[[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]methyl]-1,1-dimethylurea (CID 44538852) is 3-[[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]methyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]methyl]-1,1-dimethylurea?
The canonical SMILES for 3-[[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]methyl]-1,1-dimethylurea is COc1ccccc1N1CCN(CCCCOc2ccc(CNC(=O)N(C)C)cc2)CC1.
What is the InChIKey of 3-[[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]methyl]-1,1-dimethylurea?
The InChIKey is REIMJCRSYDEDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O3/c1-27(2)25(30)26-20-21-10-12-22(13-11-21)32-19-7-6-14-28-15-17-29(18-16-28)23-8-4-5-9-24(23)31-3/h4-5,8-13H,6-7,14-20H2,1-3H3,(H,26,30).
What are the key properties of 3-[[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]methyl]-1,1-dimethylurea?
3-[[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]methyl]-1,1-dimethylurea has a molecular weight of 440.59 g/mol, XLogP of 3.45, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]methyl]-1,1-dimethylurea is sourced from PubChem (CID 44538852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).