1-[2-methyl-6-[3-[4-(2-methylphenyl)imidazol-1-yl]propoxy]phenyl]-3-pentylurea

C26H34N4O2 — CID 10048569

IUPAC1-[2-methyl-6-[3-[4-(2-methylphenyl)imidazol-1-yl]propoxy]phenyl]-3-pentylurea
SMILESCCCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccccc2C)c1
InChIInChI=1S/C26H34N4O2/c1-4-5-8-15-27-26(31)29-25-21(3)12-9-14-24(25)32-17-10-16-30-18-23(28-19-30)22-13-7-6-11-20(22)2/h6-7,9,11-14,18-19H,4-5,8,10,15-17H2,1-3H3,(H2,27,29,31)
InChIKeyPDYURNPQMRFRDC-UHFFFAOYSA-N
MW434.58 g/mol
LogP5.95
Rot. Bonds11

About 1-[2-methyl-6-[3-[4-(2-methylphenyl)imidazol-1-yl]propoxy]phenyl]-3-pentylurea

1-[2-methyl-6-[3-[4-(2-methylphenyl)imidazol-1-yl]propoxy]phenyl]-3-pentylurea (PubChem CID 10048569) has the molecular formula C26H34N4O2 and a molecular weight of 434.58 g/mol. Its IUPAC name is 1-[2-methyl-6-[3-[4-(2-methylphenyl)imidazol-1-yl]propoxy]phenyl]-3-pentylurea.

Molecular Properties

Compound Name1-[2-methyl-6-[3-[4-(2-methylphenyl)imidazol-1-yl]propoxy]phenyl]-3-pentylurea
PubChem CID10048569
Molecular FormulaC26H34N4O2
Molecular Weight434.58 g/mol
Exact Mass434.27
IUPAC Name1-[2-methyl-6-[3-[4-(2-methylphenyl)imidazol-1-yl]propoxy]phenyl]-3-pentylurea
SMILESCCCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccccc2C)c1
InChIInChI=1S/C26H34N4O2/c1-4-5-8-15-27-26(31)29-25-21(3)12-9-14-24(25)32-17-10-16-30-18-23(28-19-30)22-13-7-6-11-20(22)2/h6-7,9,11-14,18-19H,4-5,8,10,15-17H2,1-3H3,(H2,27,29,31)
InChIKeyPDYURNPQMRFRDC-UHFFFAOYSA-N
XLogP5.95
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.58
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

E 5324
CID 132377
1-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]imidazole-4-carboxamide
CID 118557162
(3-Methoxy-benzyl)-(1-methyl-5-phenyl-1H-imidazol-2-yl)-amine
CID 1096451
1-{2-Dimethylamino-6-[3-(4-phenyl-imidazol-1-yl)-propoxy]-phenyl}-3-pentyl-urea
CID 9824974
1-{2-Cyano-6-[3-(5-methyl-4-phenyl-imidazol-1-yl)-propoxy]-phenyl}-3-pentyl-urea
CID 9980959
N-[3-[3-(5-Methyl-4-phenyl-imidazol-1-yl)-propoxy]-2-(3-pentyl-ureido)-phenyl]-methanesulfonamide
CID 9983948
1-(2,2-Dimethyl-propyl)-3-{2-methyl-6-[3-(4-phenyl-imidazol-1-yl)-propoxy]-phenyl}-urea
CID 10002234
1-tert-Butyl-3-{2-dimethylamino-6-[3-(4-phenyl-imidazol-1-yl)-propoxy]-phenyl}-urea
CID 10003115
1-{2-[3-(5-Hydroxymethyl-4-phenyl-imidazol-1-yl)-propoxy]-6-methyl-phenyl}-3-(3-methyl-butyl)-urea
CID 10003911
1-{2-[3-(5-Chloro-4-phenyl-imidazol-1-yl)-propoxy]-6-methyl-phenyl}-3-pentyl-urea
CID 10004135
1-Butyl-3-{2-methyl-6-[3-(4-phenyl-imidazol-1-yl)-propoxy]-phenyl}-urea
CID 10024321
1-{2-Dimethylamino-6-[3-(4-phenyl-imidazol-1-yl)-propoxy]-phenyl}-3-propyl-urea
CID 10025201

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-6-[3-[4-(2-methylphenyl)imidazol-1-yl]propoxy]phenyl]-3-pentylurea?
The IUPAC name of 1-[2-methyl-6-[3-[4-(2-methylphenyl)imidazol-1-yl]propoxy]phenyl]-3-pentylurea (CID 10048569) is 1-[2-methyl-6-[3-[4-(2-methylphenyl)imidazol-1-yl]propoxy]phenyl]-3-pentylurea.
What is the SMILES notation for 1-[2-methyl-6-[3-[4-(2-methylphenyl)imidazol-1-yl]propoxy]phenyl]-3-pentylurea?
The canonical SMILES for 1-[2-methyl-6-[3-[4-(2-methylphenyl)imidazol-1-yl]propoxy]phenyl]-3-pentylurea is CCCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccccc2C)c1.
What is the InChIKey of 1-[2-methyl-6-[3-[4-(2-methylphenyl)imidazol-1-yl]propoxy]phenyl]-3-pentylurea?
The InChIKey is PDYURNPQMRFRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O2/c1-4-5-8-15-27-26(31)29-25-21(3)12-9-14-24(25)32-17-10-16-30-18-23(28-19-30)22-13-7-6-11-20(22)2/h6-7,9,11-14,18-19H,4-5,8,10,15-17H2,1-3H3,(H2,27,29,31).
What are the key properties of 1-[2-methyl-6-[3-[4-(2-methylphenyl)imidazol-1-yl]propoxy]phenyl]-3-pentylurea?
1-[2-methyl-6-[3-[4-(2-methylphenyl)imidazol-1-yl]propoxy]phenyl]-3-pentylurea has a molecular weight of 434.58 g/mol, XLogP of 5.95, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-6-[3-[4-(2-methylphenyl)imidazol-1-yl]propoxy]phenyl]-3-pentylurea is sourced from PubChem (CID 10048569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).