1-[4-(4-benzylpiperazin-1-yl)phenyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea

C33H37N5O2 — CID 68531914

IUPAC1-[4-(4-benzylpiperazin-1-yl)phenyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea
SMILESCC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C33H37N5O2/c1-33(2,3)28-12-7-8-14-30(28)40-31-29(13-9-19-34-31)36-32(39)35-26-15-17-27(18-16-26)38-22-20-37(21-23-38)24-25-10-5-4-6-11-25/h4-19H,20-24H2,1-3H3,(H2,35,36,39)
InChIKeyQOSLZXBFHVKKRI-UHFFFAOYSA-N
MW535.69 g/mol
LogP7.14
Rot. Bonds7

About 1-[4-(4-benzylpiperazin-1-yl)phenyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea

1-[4-(4-benzylpiperazin-1-yl)phenyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea (PubChem CID 68531914) has the molecular formula C33H37N5O2 and a molecular weight of 535.69 g/mol. Its IUPAC name is 1-[4-(4-benzylpiperazin-1-yl)phenyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[4-(4-benzylpiperazin-1-yl)phenyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea
PubChem CID68531914
Molecular FormulaC33H37N5O2
Molecular Weight535.69 g/mol
Exact Mass535.29
IUPAC Name1-[4-(4-benzylpiperazin-1-yl)phenyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea
SMILESCC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C33H37N5O2/c1-33(2,3)28-12-7-8-14-30(28)40-31-29(13-9-19-34-31)36-32(39)35-26-15-17-27(18-16-26)38-22-20-37(21-23-38)24-25-10-5-4-6-11-25/h4-19H,20-24H2,1-3H3,(H2,35,36,39)
InChIKeyQOSLZXBFHVKKRI-UHFFFAOYSA-N
XLogP7.14
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.69
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-3-Pyridinyl-4-((3-((5-(trifluoromethyl)-2-pyridinyl)oxy)phenyl)methyl)-1-piperidinecarboxamide
CID 25154867
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-[2-(2-Tert-butylphenoxy)-3-pyridinyl]-3-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]urea
CID 68533209

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-benzylpiperazin-1-yl)phenyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea?
The IUPAC name of 1-[4-(4-benzylpiperazin-1-yl)phenyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea (CID 68531914) is 1-[4-(4-benzylpiperazin-1-yl)phenyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea.
What is the SMILES notation for 1-[4-(4-benzylpiperazin-1-yl)phenyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea?
The canonical SMILES for 1-[4-(4-benzylpiperazin-1-yl)phenyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea is CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 1-[4-(4-benzylpiperazin-1-yl)phenyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea?
The InChIKey is QOSLZXBFHVKKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O2/c1-33(2,3)28-12-7-8-14-30(28)40-31-29(13-9-19-34-31)36-32(39)35-26-15-17-27(18-16-26)38-22-20-37(21-23-38)24-25-10-5-4-6-11-25/h4-19H,20-24H2,1-3H3,(H2,35,36,39).
What are the key properties of 1-[4-(4-benzylpiperazin-1-yl)phenyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea?
1-[4-(4-benzylpiperazin-1-yl)phenyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea has a molecular weight of 535.69 g/mol, XLogP of 7.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-benzylpiperazin-1-yl)phenyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea is sourced from PubChem (CID 68531914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).