1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]urea

C26H29N3O3 — CID 68533209

IUPAC1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]urea
SMILESCC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(C2(CO)CC2)cc1
InChIInChI=1S/C26H29N3O3/c1-25(2,3)20-7-4-5-9-22(20)32-23-21(8-6-16-27-23)29-24(31)28-19-12-10-18(11-13-19)26(17-30)14-15-26/h4-13,16,30H,14-15,17H2,1-3H3,(H2,28,29,31)
InChIKeyUVSUNVZNTGPDOF-UHFFFAOYSA-N
MW431.54 g/mol
LogP5.84
Rot. Bonds6

About 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]urea

1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]urea (PubChem CID 68533209) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]urea.

Molecular Properties

Compound Name1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]urea
PubChem CID68533209
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Name1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]urea
SMILESCC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(C2(CO)CC2)cc1
InChIInChI=1S/C26H29N3O3/c1-25(2,3)20-7-4-5-9-22(20)32-23-21(8-6-16-27-23)29-24(31)28-19-12-10-18(11-13-19)26(17-30)14-15-26/h4-13,16,30H,14-15,17H2,1-3H3,(H2,28,29,31)
InChIKeyUVSUNVZNTGPDOF-UHFFFAOYSA-N
XLogP5.84
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.54
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]urea with MolForge

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Related Compounds

1-(2-(2-Tert-butylphenoxy)pyridin-3-yl)-3-(4-(trifluoromethoxy)phenyl)urea
CID 11510579
1-[2-(2-Tert-butylphenoxy)-3-pyridinyl]-3-[4-[(dimethylamino)methyl]-2-fluorophenyl]urea
CID 68528415
1-[2-(2-Tert-butylphenoxy)-3-pyridinyl]-3-[2-fluoro-4-[[1-(2-methylpropyl)piperidin-4-yl]methoxy]phenyl]urea
CID 68529738
1-[2-(2-Tert-butylphenoxy)-3-pyridinyl]-3-[2-fluoro-4-[2-(hydroxymethyl)phenyl]phenyl]urea
CID 68530013
1-[2-(2-Tert-butylphenoxy)-3-pyridinyl]-3-[4-[3-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]urea
CID 68530403
Methyl 1-[4-[[2-(2-tert-butylphenoxy)-3-pyridinyl]carbamoylamino]phenyl]cyclopropane-1-carboxylate
CID 68531462
1-[2-(2-Tert-butylphenoxy)-3-pyridinyl]-3-(2-fluoro-4-morpholin-4-ylphenyl)urea
CID 68531481
1-[2-(2-Tert-butylphenoxy)-3-pyridinyl]-3-[2-fluoro-4-[[1-(3-methylbutyl)piperidin-4-yl]methoxy]phenyl]urea
CID 68531609
1-[2-(2-Tert-butylphenoxy)-3-pyridinyl]-3-[4-[[1-(2-methylpropyl)piperidin-4-yl]methoxy]phenyl]urea
CID 68531763
1-[2-(2-Tert-butylphenoxy)-3-pyridinyl]-3-[4-[4-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]urea
CID 68531887
1-[4-(4-Benzylpiperazin-1-yl)phenyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea
CID 68531914
1-[2-(2-Tert-butylphenoxy)-3-pyridinyl]-3-(4-piperidin-1-ylphenyl)urea
CID 68533305

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]urea?
The IUPAC name of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]urea (CID 68533209) is 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]urea.
What is the SMILES notation for 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]urea?
The canonical SMILES for 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]urea is CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(C2(CO)CC2)cc1.
What is the InChIKey of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]urea?
The InChIKey is UVSUNVZNTGPDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-25(2,3)20-7-4-5-9-22(20)32-23-21(8-6-16-27-23)29-24(31)28-19-12-10-18(11-13-19)26(17-30)14-15-26/h4-13,16,30H,14-15,17H2,1-3H3,(H2,28,29,31).
What are the key properties of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]urea?
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]urea has a molecular weight of 431.54 g/mol, XLogP of 5.84, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]urea is sourced from PubChem (CID 68533209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).