1-[1-(4-cyanophenyl)piperidin-4-yl]-3-(3-hydroxybutyl)urea

C17H24N4O2 — CID 111337334

IUPAC1-[1-(4-cyanophenyl)piperidin-4-yl]-3-(3-hydroxybutyl)urea
SMILESCC(O)CCNC(=O)NC1CCN(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C17H24N4O2/c1-13(22)6-9-19-17(23)20-15-7-10-21(11-8-15)16-4-2-14(12-18)3-5-16/h2-5,13,15,22H,6-11H2,1H3,(H2,19,20,23)
InChIKeyZRQBFDMMFHNKKP-UHFFFAOYSA-N
MW316.41 g/mol
LogP1.60
Rot. Bonds5

About 1-[1-(4-cyanophenyl)piperidin-4-yl]-3-(3-hydroxybutyl)urea

1-[1-(4-cyanophenyl)piperidin-4-yl]-3-(3-hydroxybutyl)urea (PubChem CID 111337334) has the molecular formula C17H24N4O2 and a molecular weight of 316.41 g/mol. Its IUPAC name is 1-[1-(4-cyanophenyl)piperidin-4-yl]-3-(3-hydroxybutyl)urea.

Molecular Properties

Compound Name1-[1-(4-cyanophenyl)piperidin-4-yl]-3-(3-hydroxybutyl)urea
PubChem CID111337334
Molecular FormulaC17H24N4O2
Molecular Weight316.41 g/mol
Exact Mass316.19
IUPAC Name1-[1-(4-cyanophenyl)piperidin-4-yl]-3-(3-hydroxybutyl)urea
SMILESCC(O)CCNC(=O)NC1CCN(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C17H24N4O2/c1-13(22)6-9-19-17(23)20-15-7-10-21(11-8-15)16-4-2-14(12-18)3-5-16/h2-5,13,15,22H,6-11H2,1H3,(H2,19,20,23)
InChIKeyZRQBFDMMFHNKKP-UHFFFAOYSA-N
XLogP1.60
TPSA88.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-cyanophenyl)piperidin-4-yl]-3-(3-hydroxybutyl)urea?
The IUPAC name of 1-[1-(4-cyanophenyl)piperidin-4-yl]-3-(3-hydroxybutyl)urea (CID 111337334) is 1-[1-(4-cyanophenyl)piperidin-4-yl]-3-(3-hydroxybutyl)urea.
What is the SMILES notation for 1-[1-(4-cyanophenyl)piperidin-4-yl]-3-(3-hydroxybutyl)urea?
The canonical SMILES for 1-[1-(4-cyanophenyl)piperidin-4-yl]-3-(3-hydroxybutyl)urea is CC(O)CCNC(=O)NC1CCN(c2ccc(C#N)cc2)CC1.
What is the InChIKey of 1-[1-(4-cyanophenyl)piperidin-4-yl]-3-(3-hydroxybutyl)urea?
The InChIKey is ZRQBFDMMFHNKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-13(22)6-9-19-17(23)20-15-7-10-21(11-8-15)16-4-2-14(12-18)3-5-16/h2-5,13,15,22H,6-11H2,1H3,(H2,19,20,23).
What are the key properties of 1-[1-(4-cyanophenyl)piperidin-4-yl]-3-(3-hydroxybutyl)urea?
1-[1-(4-cyanophenyl)piperidin-4-yl]-3-(3-hydroxybutyl)urea has a molecular weight of 316.41 g/mol, XLogP of 1.60, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-cyanophenyl)piperidin-4-yl]-3-(3-hydroxybutyl)urea is sourced from PubChem (CID 111337334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).