1-[2-(4-hydroxypiperidin-1-yl)ethyl]-3-[4-(3-piperidin-1-ylcyclobutyl)oxyphenyl]urea

C23H36N4O3 — CID 169099000

IUPAC1-[2-(4-hydroxypiperidin-1-yl)ethyl]-3-[4-(3-piperidin-1-ylcyclobutyl)oxyphenyl]urea
SMILESO=C(NCCN1CCC(O)CC1)Nc1ccc(OC2CC(N3CCCCC3)C2)cc1
InChIInChI=1S/C23H36N4O3/c28-20-8-13-26(14-9-20)15-10-24-23(29)25-18-4-6-21(7-5-18)30-22-16-19(17-22)27-11-2-1-3-12-27/h4-7,19-20,22,28H,1-3,8-17H2,(H2,24,25,29)
InChIKeyJNIOIFIVRQRRMU-UHFFFAOYSA-N
MW416.57 g/mol
LogP2.66
Rot. Bonds7

About 1-[2-(4-hydroxypiperidin-1-yl)ethyl]-3-[4-(3-piperidin-1-ylcyclobutyl)oxyphenyl]urea

1-[2-(4-hydroxypiperidin-1-yl)ethyl]-3-[4-(3-piperidin-1-ylcyclobutyl)oxyphenyl]urea (PubChem CID 169099000) has the molecular formula C23H36N4O3 and a molecular weight of 416.57 g/mol. Its IUPAC name is 1-[2-(4-hydroxypiperidin-1-yl)ethyl]-3-[4-(3-piperidin-1-ylcyclobutyl)oxyphenyl]urea.

Molecular Properties

Compound Name1-[2-(4-hydroxypiperidin-1-yl)ethyl]-3-[4-(3-piperidin-1-ylcyclobutyl)oxyphenyl]urea
PubChem CID169099000
Molecular FormulaC23H36N4O3
Molecular Weight416.57 g/mol
Exact Mass416.28
IUPAC Name1-[2-(4-hydroxypiperidin-1-yl)ethyl]-3-[4-(3-piperidin-1-ylcyclobutyl)oxyphenyl]urea
SMILESO=C(NCCN1CCC(O)CC1)Nc1ccc(OC2CC(N3CCCCC3)C2)cc1
InChIInChI=1S/C23H36N4O3/c28-20-8-13-26(14-9-20)15-10-24-23(29)25-18-4-6-21(7-5-18)30-22-16-19(17-22)27-11-2-1-3-12-27/h4-7,19-20,22,28H,1-3,8-17H2,(H2,24,25,29)
InChIKeyJNIOIFIVRQRRMU-UHFFFAOYSA-N
XLogP2.66
TPSA77.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[2-(4-hydroxypiperidin-1-yl)ethyl]-3-[4-(3-piperidin-1-ylcyclobutyl)oxyphenyl]urea with MolForge

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Related Compounds

1-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-3-[4-(3-piperidin-1-ylcyclobutyl)oxyphenyl]urea
CID 169098988
1-(4-aminophenyl)-3-(2-pyrrolidin-1-ylethyl)urea
CID 55097980
1-(4-acetylphenyl)-3-(2-piperidin-1-ylethyl)urea
CID 60797109
1-(4-butan-2-ylphenyl)-3-(2-piperidin-1-ylethyl)urea
CID 6469065
1-(4-methoxyphenyl)-3-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]urea
CID 90522886
1-(4-aminophenyl)-3-(3-pyrrolidin-1-ylpropyl)urea
CID 62991029
1-[2-(4-hydroxypiperidin-1-yl)ethyl]-3-(2-phenyl-4-pyridinyl)urea
CID 138054189
1-[2-(4-fluorophenoxy)ethyl]-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]urea
CID 72924084
1-[4-(1-methylpiperidin-4-yl)oxyphenyl]-3-(3-phenylpropyl)urea
CID 72840637
1-(4-bromophenyl)-3-(4-piperidin-1-ylbutyl)urea
CID 46831360
1-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-3-(4-ethoxyphenyl)urea
CID 769372
1-(2-benzylphenyl)-3-[2-(4-hydroxypiperidin-1-yl)ethyl]urea
CID 74244259

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-hydroxypiperidin-1-yl)ethyl]-3-[4-(3-piperidin-1-ylcyclobutyl)oxyphenyl]urea?
The IUPAC name of 1-[2-(4-hydroxypiperidin-1-yl)ethyl]-3-[4-(3-piperidin-1-ylcyclobutyl)oxyphenyl]urea (CID 169099000) is 1-[2-(4-hydroxypiperidin-1-yl)ethyl]-3-[4-(3-piperidin-1-ylcyclobutyl)oxyphenyl]urea.
What is the SMILES notation for 1-[2-(4-hydroxypiperidin-1-yl)ethyl]-3-[4-(3-piperidin-1-ylcyclobutyl)oxyphenyl]urea?
The canonical SMILES for 1-[2-(4-hydroxypiperidin-1-yl)ethyl]-3-[4-(3-piperidin-1-ylcyclobutyl)oxyphenyl]urea is O=C(NCCN1CCC(O)CC1)Nc1ccc(OC2CC(N3CCCCC3)C2)cc1.
What is the InChIKey of 1-[2-(4-hydroxypiperidin-1-yl)ethyl]-3-[4-(3-piperidin-1-ylcyclobutyl)oxyphenyl]urea?
The InChIKey is JNIOIFIVRQRRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O3/c28-20-8-13-26(14-9-20)15-10-24-23(29)25-18-4-6-21(7-5-18)30-22-16-19(17-22)27-11-2-1-3-12-27/h4-7,19-20,22,28H,1-3,8-17H2,(H2,24,25,29).
What are the key properties of 1-[2-(4-hydroxypiperidin-1-yl)ethyl]-3-[4-(3-piperidin-1-ylcyclobutyl)oxyphenyl]urea?
1-[2-(4-hydroxypiperidin-1-yl)ethyl]-3-[4-(3-piperidin-1-ylcyclobutyl)oxyphenyl]urea has a molecular weight of 416.57 g/mol, XLogP of 2.66, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-hydroxypiperidin-1-yl)ethyl]-3-[4-(3-piperidin-1-ylcyclobutyl)oxyphenyl]urea is sourced from PubChem (CID 169099000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).