1-tert-butyl-3-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea

C25H33N5O2 — CID 10003115

IUPAC1-tert-butyl-3-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea
SMILESCN(C)c1cccc(OCCCn2cnc(-c3ccccc3)c2)c1NC(=O)NC(C)(C)C
InChIInChI=1S/C25H33N5O2/c1-25(2,3)28-24(31)27-23-21(29(4)5)13-9-14-22(23)32-16-10-15-30-17-20(26-18-30)19-11-7-6-8-12-19/h6-9,11-14,17-18H,10,15-16H2,1-5H3,(H2,27,28,31)
InChIKeyPIZKWMLQOPEHGM-UHFFFAOYSA-N
MW435.57 g/mol
LogP5.01
Rot. Bonds8

About 1-tert-butyl-3-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea

1-tert-butyl-3-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea (PubChem CID 10003115) has the molecular formula C25H33N5O2 and a molecular weight of 435.57 g/mol. Its IUPAC name is 1-tert-butyl-3-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea
PubChem CID10003115
Molecular FormulaC25H33N5O2
Molecular Weight435.57 g/mol
Exact Mass435.26
IUPAC Name1-tert-butyl-3-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea
SMILESCN(C)c1cccc(OCCCn2cnc(-c3ccccc3)c2)c1NC(=O)NC(C)(C)C
InChIInChI=1S/C25H33N5O2/c1-25(2,3)28-24(31)27-23-21(29(4)5)13-9-14-22(23)32-16-10-15-30-17-20(26-18-30)19-11-7-6-8-12-19/h6-9,11-14,17-18H,10,15-16H2,1-5H3,(H2,27,28,31)
InChIKeyPIZKWMLQOPEHGM-UHFFFAOYSA-N
XLogP5.01
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.57
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea?
The IUPAC name of 1-tert-butyl-3-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea (CID 10003115) is 1-tert-butyl-3-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea?
The canonical SMILES for 1-tert-butyl-3-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea is CN(C)c1cccc(OCCCn2cnc(-c3ccccc3)c2)c1NC(=O)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea?
The InChIKey is PIZKWMLQOPEHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O2/c1-25(2,3)28-24(31)27-23-21(29(4)5)13-9-14-22(23)32-16-10-15-30-17-20(26-18-30)19-11-7-6-8-12-19/h6-9,11-14,17-18H,10,15-16H2,1-5H3,(H2,27,28,31).
What are the key properties of 1-tert-butyl-3-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea?
1-tert-butyl-3-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea has a molecular weight of 435.57 g/mol, XLogP of 5.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea is sourced from PubChem (CID 10003115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).