1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-(3-methyl-1-piperidin-4-ylbutoxy)phenyl]urea

C32H42N4O3 — CID 68531771

IUPAC1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-(3-methyl-1-piperidin-4-ylbutoxy)phenyl]urea
SMILESCC(C)CC(Oc1ccc(NC(=O)Nc2cccnc2Oc2ccccc2C(C)(C)C)cc1)C1CCNCC1
InChIInChI=1S/C32H42N4O3/c1-22(2)21-29(23-16-19-33-20-17-23)38-25-14-12-24(13-15-25)35-31(37)36-27-10-8-18-34-30(27)39-28-11-7-6-9-26(28)32(3,4)5/h6-15,18,22-23,29,33H,16-17,19-21H2,1-5H3,(H2,35,36,37)
InChIKeyHXGYKQWONYQMDQ-UHFFFAOYSA-N
MW530.71 g/mol
LogP7.61
Rot. Bonds9

About 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-(3-methyl-1-piperidin-4-ylbutoxy)phenyl]urea

1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-(3-methyl-1-piperidin-4-ylbutoxy)phenyl]urea (PubChem CID 68531771) has the molecular formula C32H42N4O3 and a molecular weight of 530.71 g/mol. Its IUPAC name is 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-(3-methyl-1-piperidin-4-ylbutoxy)phenyl]urea.

Molecular Properties

Compound Name1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-(3-methyl-1-piperidin-4-ylbutoxy)phenyl]urea
PubChem CID68531771
Molecular FormulaC32H42N4O3
Molecular Weight530.71 g/mol
Exact Mass530.33
IUPAC Name1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-(3-methyl-1-piperidin-4-ylbutoxy)phenyl]urea
SMILESCC(C)CC(Oc1ccc(NC(=O)Nc2cccnc2Oc2ccccc2C(C)(C)C)cc1)C1CCNCC1
InChIInChI=1S/C32H42N4O3/c1-22(2)21-29(23-16-19-33-20-17-23)38-25-14-12-24(13-15-25)35-31(37)36-27-10-8-18-34-30(27)39-28-11-7-6-9-26(28)32(3,4)5/h6-15,18,22-23,29,33H,16-17,19-21H2,1-5H3,(H2,35,36,37)
InChIKeyHXGYKQWONYQMDQ-UHFFFAOYSA-N
XLogP7.61
TPSA84.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.71
LogP ≤ 57.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-(3-methyl-1-piperidin-4-ylbutoxy)phenyl]urea with MolForge

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Related Compounds

1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[3-(2-phenyl-1-pyrrolidin-3-ylethoxy)phenyl]urea
CID 68534827
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-fluoro-4-(piperidin-4-ylmethoxy)phenyl]urea
CID 68533107
1-(4-aminophenyl)-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea
CID 68528210
1-[4-(4-aminobutoxy)phenyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea
CID 68533711
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[[1-(1-phenylethyl)piperidin-4-yl]methoxy]phenyl]urea
CID 152744711
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[1-[[(1R)-1-phenylethyl]amino]ethyl]phenyl]urea
CID 68533741
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-(thiophen-3-ylmethoxy)phenyl]urea
CID 25214216
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]urea
CID 87486477
1-[4-[(1-benzylpyrrolidin-3-yl)methoxy]phenyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea
CID 68531877
1-[4-[[2-(2-tert-butylphenoxy)-3-pyridinyl]carbamoylamino]phenyl]cyclohexane-1-carboxylic acid
CID 141131004
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-(1H-imidazol-5-yl)phenyl]urea
CID 167752993
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(3-phenylmethoxyphenyl)urea
CID 68533651

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-(3-methyl-1-piperidin-4-ylbutoxy)phenyl]urea?
The IUPAC name of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-(3-methyl-1-piperidin-4-ylbutoxy)phenyl]urea (CID 68531771) is 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-(3-methyl-1-piperidin-4-ylbutoxy)phenyl]urea.
What is the SMILES notation for 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-(3-methyl-1-piperidin-4-ylbutoxy)phenyl]urea?
The canonical SMILES for 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-(3-methyl-1-piperidin-4-ylbutoxy)phenyl]urea is CC(C)CC(Oc1ccc(NC(=O)Nc2cccnc2Oc2ccccc2C(C)(C)C)cc1)C1CCNCC1.
What is the InChIKey of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-(3-methyl-1-piperidin-4-ylbutoxy)phenyl]urea?
The InChIKey is HXGYKQWONYQMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O3/c1-22(2)21-29(23-16-19-33-20-17-23)38-25-14-12-24(13-15-25)35-31(37)36-27-10-8-18-34-30(27)39-28-11-7-6-9-26(28)32(3,4)5/h6-15,18,22-23,29,33H,16-17,19-21H2,1-5H3,(H2,35,36,37).
What are the key properties of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-(3-methyl-1-piperidin-4-ylbutoxy)phenyl]urea?
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-(3-methyl-1-piperidin-4-ylbutoxy)phenyl]urea has a molecular weight of 530.71 g/mol, XLogP of 7.61, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-(3-methyl-1-piperidin-4-ylbutoxy)phenyl]urea is sourced from PubChem (CID 68531771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).