1-[1-(3-methylbutyl)piperidin-4-yl]-1-(oxan-4-yl)-3-(2-phenylethyl)urea

C24H39N3O2 — CID 91916289

IUPAC1-[1-(3-methylbutyl)piperidin-4-yl]-1-(oxan-4-yl)-3-(2-phenylethyl)urea
SMILESCC(C)CCN1CCC(N(C(=O)NCCc2ccccc2)C2CCOCC2)CC1
InChIInChI=1S/C24H39N3O2/c1-20(2)9-15-26-16-10-22(11-17-26)27(23-12-18-29-19-13-23)24(28)25-14-8-21-6-4-3-5-7-21/h3-7,20,22-23H,8-19H2,1-2H3,(H,25,28)
InChIKeyZHRMIQJQLAZLMX-UHFFFAOYSA-N
MW401.60 g/mol
LogP3.93
Rot. Bonds8

About 1-[1-(3-methylbutyl)piperidin-4-yl]-1-(oxan-4-yl)-3-(2-phenylethyl)urea

1-[1-(3-methylbutyl)piperidin-4-yl]-1-(oxan-4-yl)-3-(2-phenylethyl)urea (PubChem CID 91916289) has the molecular formula C24H39N3O2 and a molecular weight of 401.60 g/mol. Its IUPAC name is 1-[1-(3-methylbutyl)piperidin-4-yl]-1-(oxan-4-yl)-3-(2-phenylethyl)urea.

Molecular Properties

Compound Name1-[1-(3-methylbutyl)piperidin-4-yl]-1-(oxan-4-yl)-3-(2-phenylethyl)urea
PubChem CID91916289
Molecular FormulaC24H39N3O2
Molecular Weight401.60 g/mol
Exact Mass401.30
IUPAC Name1-[1-(3-methylbutyl)piperidin-4-yl]-1-(oxan-4-yl)-3-(2-phenylethyl)urea
SMILESCC(C)CCN1CCC(N(C(=O)NCCc2ccccc2)C2CCOCC2)CC1
InChIInChI=1S/C24H39N3O2/c1-20(2)9-15-26-16-10-22(11-17-26)27(23-12-18-29-19-13-23)24(28)25-14-8-21-6-4-3-5-7-21/h3-7,20,22-23H,8-19H2,1-2H3,(H,25,28)
InChIKeyZHRMIQJQLAZLMX-UHFFFAOYSA-N
XLogP3.93
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.60
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-methylbutyl)piperidin-4-yl]-1-(oxan-4-yl)-3-(2-phenylethyl)urea?
The IUPAC name of 1-[1-(3-methylbutyl)piperidin-4-yl]-1-(oxan-4-yl)-3-(2-phenylethyl)urea (CID 91916289) is 1-[1-(3-methylbutyl)piperidin-4-yl]-1-(oxan-4-yl)-3-(2-phenylethyl)urea.
What is the SMILES notation for 1-[1-(3-methylbutyl)piperidin-4-yl]-1-(oxan-4-yl)-3-(2-phenylethyl)urea?
The canonical SMILES for 1-[1-(3-methylbutyl)piperidin-4-yl]-1-(oxan-4-yl)-3-(2-phenylethyl)urea is CC(C)CCN1CCC(N(C(=O)NCCc2ccccc2)C2CCOCC2)CC1.
What is the InChIKey of 1-[1-(3-methylbutyl)piperidin-4-yl]-1-(oxan-4-yl)-3-(2-phenylethyl)urea?
The InChIKey is ZHRMIQJQLAZLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N3O2/c1-20(2)9-15-26-16-10-22(11-17-26)27(23-12-18-29-19-13-23)24(28)25-14-8-21-6-4-3-5-7-21/h3-7,20,22-23H,8-19H2,1-2H3,(H,25,28).
What are the key properties of 1-[1-(3-methylbutyl)piperidin-4-yl]-1-(oxan-4-yl)-3-(2-phenylethyl)urea?
1-[1-(3-methylbutyl)piperidin-4-yl]-1-(oxan-4-yl)-3-(2-phenylethyl)urea has a molecular weight of 401.60 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-methylbutyl)piperidin-4-yl]-1-(oxan-4-yl)-3-(2-phenylethyl)urea is sourced from PubChem (CID 91916289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).