1-tert-butyl-3-[3-[4-(piperidin-1-ylmethyl)phenoxy]propyl]urea

C20H33N3O2 — CID 10089065

IUPAC1-tert-butyl-3-[3-[4-(piperidin-1-ylmethyl)phenoxy]propyl]urea
SMILESCC(C)(C)NC(=O)NCCCOc1ccc(CN2CCCCC2)cc1
InChIInChI=1S/C20H33N3O2/c1-20(2,3)22-19(24)21-12-7-15-25-18-10-8-17(9-11-18)16-23-13-5-4-6-14-23/h8-11H,4-7,12-16H2,1-3H3,(H2,21,22,24)
InChIKeyPTQPJUABEUNZJM-UHFFFAOYSA-N
MW347.50 g/mol
LogP3.54
Rot. Bonds7

About 1-tert-butyl-3-[3-[4-(piperidin-1-ylmethyl)phenoxy]propyl]urea

1-tert-butyl-3-[3-[4-(piperidin-1-ylmethyl)phenoxy]propyl]urea (PubChem CID 10089065) has the molecular formula C20H33N3O2 and a molecular weight of 347.50 g/mol. Its IUPAC name is 1-tert-butyl-3-[3-[4-(piperidin-1-ylmethyl)phenoxy]propyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[3-[4-(piperidin-1-ylmethyl)phenoxy]propyl]urea
PubChem CID10089065
Molecular FormulaC20H33N3O2
Molecular Weight347.50 g/mol
Exact Mass347.26
IUPAC Name1-tert-butyl-3-[3-[4-(piperidin-1-ylmethyl)phenoxy]propyl]urea
SMILESCC(C)(C)NC(=O)NCCCOc1ccc(CN2CCCCC2)cc1
InChIInChI=1S/C20H33N3O2/c1-20(2,3)22-19(24)21-12-7-15-25-18-10-8-17(9-11-18)16-23-13-5-4-6-14-23/h8-11H,4-7,12-16H2,1-3H3,(H2,21,22,24)
InChIKeyPTQPJUABEUNZJM-UHFFFAOYSA-N
XLogP3.54
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-3-propylurea
CID 14514747
N-[3-[4-(morpholin-4-ylmethyl)phenoxy]propyl]cyclohexanecarboxamide
CID 29214226
1-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-3-propan-2-ylurea
CID 14514755
1-[8-[4-(piperidin-1-ylmethyl)phenoxy]octyl]piperidine
CID 46929919
1-tert-butyl-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]urea
CID 112974906
2-[3-[4-(piperidin-1-ylmethyl)phenoxy]propylamino]-1H-imidazol-5-ol
CID 54341207
N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]acetamide
CID 12952125
1-[3-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]propyl]-3-propan-2-ylurea
CID 19962926
1-[[4-(4-bromobutoxy)phenyl]methyl]piperidine
CID 25267143
N-[2-(4-methylphenoxy)ethyl]-1-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 45021346
1-tert-butyl-3-[[4-(2-methoxyethoxy)phenyl]methyl]urea
CID 110774966
N-[3-(4-tert-butylphenoxy)propyl]pyrrolidine-1-carboxamide
CID 108882798

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[3-[4-(piperidin-1-ylmethyl)phenoxy]propyl]urea?
The IUPAC name of 1-tert-butyl-3-[3-[4-(piperidin-1-ylmethyl)phenoxy]propyl]urea (CID 10089065) is 1-tert-butyl-3-[3-[4-(piperidin-1-ylmethyl)phenoxy]propyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[3-[4-(piperidin-1-ylmethyl)phenoxy]propyl]urea?
The canonical SMILES for 1-tert-butyl-3-[3-[4-(piperidin-1-ylmethyl)phenoxy]propyl]urea is CC(C)(C)NC(=O)NCCCOc1ccc(CN2CCCCC2)cc1.
What is the InChIKey of 1-tert-butyl-3-[3-[4-(piperidin-1-ylmethyl)phenoxy]propyl]urea?
The InChIKey is PTQPJUABEUNZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O2/c1-20(2,3)22-19(24)21-12-7-15-25-18-10-8-17(9-11-18)16-23-13-5-4-6-14-23/h8-11H,4-7,12-16H2,1-3H3,(H2,21,22,24).
What are the key properties of 1-tert-butyl-3-[3-[4-(piperidin-1-ylmethyl)phenoxy]propyl]urea?
1-tert-butyl-3-[3-[4-(piperidin-1-ylmethyl)phenoxy]propyl]urea has a molecular weight of 347.50 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[3-[4-(piperidin-1-ylmethyl)phenoxy]propyl]urea is sourced from PubChem (CID 10089065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).