3-(2,4-difluorophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-(3-imidazol-1-ylpropyl)urea

C22H25F2N5O — CID 42706560

IUPAC3-(2,4-difluorophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-(3-imidazol-1-ylpropyl)urea
SMILESCN(C)c1ccc(CN(CCCn2ccnc2)C(=O)Nc2ccc(F)cc2F)cc1
InChIInChI=1S/C22H25F2N5O/c1-27(2)19-7-4-17(5-8-19)15-29(12-3-11-28-13-10-25-16-28)22(30)26-21-9-6-18(23)14-20(21)24/h4-10,13-14,16H,3,11-12,15H2,1-2H3,(H,26,30)
InChIKeyDZZJNIASKAOVAY-UHFFFAOYSA-N
MW413.47 g/mol
LogP4.35
Rot. Bonds8

About 3-(2,4-difluorophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-(3-imidazol-1-ylpropyl)urea

3-(2,4-difluorophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-(3-imidazol-1-ylpropyl)urea (PubChem CID 42706560) has the molecular formula C22H25F2N5O and a molecular weight of 413.47 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-(3-imidazol-1-ylpropyl)urea.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-(3-imidazol-1-ylpropyl)urea
PubChem CID42706560
Molecular FormulaC22H25F2N5O
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Name3-(2,4-difluorophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-(3-imidazol-1-ylpropyl)urea
SMILESCN(C)c1ccc(CN(CCCn2ccnc2)C(=O)Nc2ccc(F)cc2F)cc1
InChIInChI=1S/C22H25F2N5O/c1-27(2)19-7-4-17(5-8-19)15-29(12-3-11-28-13-10-25-16-28)22(30)26-21-9-6-18(23)14-20(21)24/h4-10,13-14,16H,3,11-12,15H2,1-2H3,(H,26,30)
InChIKeyDZZJNIASKAOVAY-UHFFFAOYSA-N
XLogP4.35
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-[2-chloro-4-(trifluoromethyl)phenyl]-1-[[4-(dimethylamino)phenyl]methyl]-1-(3-imidazol-1-ylpropyl)thiourea
CID 5105028
1-[[4-(dimethylamino)phenyl]methyl]-1-(3-imidazol-1-ylpropyl)-3-prop-2-enylthiourea
CID 4688008
1-[(4-ethoxyphenyl)methyl]-1-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)urea
CID 47023595
1-benzyl-3-(2,4-difluorophenyl)-1-ethylurea
CID 108989059
1-(3-imidazol-1-ylpropyl)-1-[(4-nitrophenyl)methyl]-3-(4-propan-2-ylphenyl)urea
CID 42699785
N'-(2,4-difluorophenyl)-N-[3-[4-(dimethylamino)phenyl]propyl]oxamide
CID 16892001
1-(3-aminopropyl)-3-(2,4-difluorophenyl)-1-propylurea
CID 43288499
1-[[4-(dimethylamino)phenyl]methyl]-1-(3-imidazol-1-ylpropyl)-3-(oxolan-2-ylmethyl)thiourea
CID 4987819
methyl 3-[benzyl-[(2,4-difluorophenyl)carbamoyl]amino]propanoate
CID 42697996
3-(4-bromophenyl)-1-(3-imidazol-1-ylpropyl)-1-[(4-phenylmethoxyphenyl)methyl]urea
CID 42699799
3-ethyl-1-(3-imidazol-1-ylpropyl)-1-[(4-phenylmethoxyphenyl)methyl]urea
CID 42699795
3-(2,4-difluorophenyl)-1-heptyl-1-[[4-(4-methylpentoxy)phenyl]methyl]urea
CID 15137652

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-(3-imidazol-1-ylpropyl)urea?
The IUPAC name of 3-(2,4-difluorophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-(3-imidazol-1-ylpropyl)urea (CID 42706560) is 3-(2,4-difluorophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-(3-imidazol-1-ylpropyl)urea.
What is the SMILES notation for 3-(2,4-difluorophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-(3-imidazol-1-ylpropyl)urea?
The canonical SMILES for 3-(2,4-difluorophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-(3-imidazol-1-ylpropyl)urea is CN(C)c1ccc(CN(CCCn2ccnc2)C(=O)Nc2ccc(F)cc2F)cc1.
What is the InChIKey of 3-(2,4-difluorophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-(3-imidazol-1-ylpropyl)urea?
The InChIKey is DZZJNIASKAOVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N5O/c1-27(2)19-7-4-17(5-8-19)15-29(12-3-11-28-13-10-25-16-28)22(30)26-21-9-6-18(23)14-20(21)24/h4-10,13-14,16H,3,11-12,15H2,1-2H3,(H,26,30).
What are the key properties of 3-(2,4-difluorophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-(3-imidazol-1-ylpropyl)urea?
3-(2,4-difluorophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-(3-imidazol-1-ylpropyl)urea has a molecular weight of 413.47 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-(3-imidazol-1-ylpropyl)urea is sourced from PubChem (CID 42706560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).