1-(4-cyclopentyloxyphenyl)-3-[4-(4-morpholin-4-yl-4-phenylpiperidin-1-yl)phenyl]urea

C33H40N4O3 — CID 174484069

IUPAC1-(4-cyclopentyloxyphenyl)-3-[4-(4-morpholin-4-yl-4-phenylpiperidin-1-yl)phenyl]urea
SMILESO=C(Nc1ccc(OC2CCCC2)cc1)Nc1ccc(N2CCC(c3ccccc3)(N3CCOCC3)CC2)cc1
InChIInChI=1S/C33H40N4O3/c38-32(35-28-12-16-31(17-13-28)40-30-8-4-5-9-30)34-27-10-14-29(15-11-27)36-20-18-33(19-21-36,26-6-2-1-3-7-26)37-22-24-39-25-23-37/h1-3,6-7,10-17,30H,4-5,8-9,18-25H2,(H2,34,35,38)
InChIKeyUNTQKMAZTDALHO-UHFFFAOYSA-N
MW540.71 g/mol
LogP6.48
Rot. Bonds7

About 1-(4-cyclopentyloxyphenyl)-3-[4-(4-morpholin-4-yl-4-phenylpiperidin-1-yl)phenyl]urea

1-(4-cyclopentyloxyphenyl)-3-[4-(4-morpholin-4-yl-4-phenylpiperidin-1-yl)phenyl]urea (PubChem CID 174484069) has the molecular formula C33H40N4O3 and a molecular weight of 540.71 g/mol. Its IUPAC name is 1-(4-cyclopentyloxyphenyl)-3-[4-(4-morpholin-4-yl-4-phenylpiperidin-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-(4-cyclopentyloxyphenyl)-3-[4-(4-morpholin-4-yl-4-phenylpiperidin-1-yl)phenyl]urea
PubChem CID174484069
Molecular FormulaC33H40N4O3
Molecular Weight540.71 g/mol
Exact Mass540.31
IUPAC Name1-(4-cyclopentyloxyphenyl)-3-[4-(4-morpholin-4-yl-4-phenylpiperidin-1-yl)phenyl]urea
SMILESO=C(Nc1ccc(OC2CCCC2)cc1)Nc1ccc(N2CCC(c3ccccc3)(N3CCOCC3)CC2)cc1
InChIInChI=1S/C33H40N4O3/c38-32(35-28-12-16-31(17-13-28)40-30-8-4-5-9-30)34-27-10-14-29(15-11-27)36-20-18-33(19-21-36,26-6-2-1-3-7-26)37-22-24-39-25-23-37/h1-3,6-7,10-17,30H,4-5,8-9,18-25H2,(H2,34,35,38)
InChIKeyUNTQKMAZTDALHO-UHFFFAOYSA-N
XLogP6.48
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.71
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclopentyloxyphenyl)-3-[4-(4-morpholin-4-yl-4-phenylpiperidin-1-yl)phenyl]urea?
The IUPAC name of 1-(4-cyclopentyloxyphenyl)-3-[4-(4-morpholin-4-yl-4-phenylpiperidin-1-yl)phenyl]urea (CID 174484069) is 1-(4-cyclopentyloxyphenyl)-3-[4-(4-morpholin-4-yl-4-phenylpiperidin-1-yl)phenyl]urea.
What is the SMILES notation for 1-(4-cyclopentyloxyphenyl)-3-[4-(4-morpholin-4-yl-4-phenylpiperidin-1-yl)phenyl]urea?
The canonical SMILES for 1-(4-cyclopentyloxyphenyl)-3-[4-(4-morpholin-4-yl-4-phenylpiperidin-1-yl)phenyl]urea is O=C(Nc1ccc(OC2CCCC2)cc1)Nc1ccc(N2CCC(c3ccccc3)(N3CCOCC3)CC2)cc1.
What is the InChIKey of 1-(4-cyclopentyloxyphenyl)-3-[4-(4-morpholin-4-yl-4-phenylpiperidin-1-yl)phenyl]urea?
The InChIKey is UNTQKMAZTDALHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O3/c38-32(35-28-12-16-31(17-13-28)40-30-8-4-5-9-30)34-27-10-14-29(15-11-27)36-20-18-33(19-21-36,26-6-2-1-3-7-26)37-22-24-39-25-23-37/h1-3,6-7,10-17,30H,4-5,8-9,18-25H2,(H2,34,35,38).
What are the key properties of 1-(4-cyclopentyloxyphenyl)-3-[4-(4-morpholin-4-yl-4-phenylpiperidin-1-yl)phenyl]urea?
1-(4-cyclopentyloxyphenyl)-3-[4-(4-morpholin-4-yl-4-phenylpiperidin-1-yl)phenyl]urea has a molecular weight of 540.71 g/mol, XLogP of 6.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclopentyloxyphenyl)-3-[4-(4-morpholin-4-yl-4-phenylpiperidin-1-yl)phenyl]urea is sourced from PubChem (CID 174484069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).