1-[3-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]phenyl]-3-ethylurea

C28H33N3O3 — CID 73086463

IUPAC1-[3-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]phenyl]-3-ethylurea
SMILESCCNC(=O)Nc1cccc(C(Cc2ccncc2)c2ccc(OC)c(OC3CCCC3)c2)c1
InChIInChI=1S/C28H33N3O3/c1-3-30-28(32)31-23-8-6-7-21(18-23)25(17-20-13-15-29-16-14-20)22-11-12-26(33-2)27(19-22)34-24-9-4-5-10-24/h6-8,11-16,18-19,24-25H,3-5,9-10,17H2,1-2H3,(H2,30,31,32)
InChIKeyXBBWPKPECQYWAW-UHFFFAOYSA-N
MW459.59 g/mol
LogP5.93
Rot. Bonds9

About 1-[3-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]phenyl]-3-ethylurea

1-[3-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]phenyl]-3-ethylurea (PubChem CID 73086463) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is 1-[3-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]phenyl]-3-ethylurea.

Molecular Properties

Compound Name1-[3-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]phenyl]-3-ethylurea
PubChem CID73086463
Molecular FormulaC28H33N3O3
Molecular Weight459.59 g/mol
Exact Mass459.25
IUPAC Name1-[3-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]phenyl]-3-ethylurea
SMILESCCNC(=O)Nc1cccc(C(Cc2ccncc2)c2ccc(OC)c(OC3CCCC3)c2)c1
InChIInChI=1S/C28H33N3O3/c1-3-30-28(32)31-23-8-6-7-21(18-23)25(17-20-13-15-29-16-14-20)22-11-12-26(33-2)27(19-22)34-24-9-4-5-10-24/h6-8,11-16,18-19,24-25H,3-5,9-10,17H2,1-2H3,(H2,30,31,32)
InChIKeyXBBWPKPECQYWAW-UHFFFAOYSA-N
XLogP5.93
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]phenyl]-3-ethylurea?
The IUPAC name of 1-[3-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]phenyl]-3-ethylurea (CID 73086463) is 1-[3-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]phenyl]-3-ethylurea.
What is the SMILES notation for 1-[3-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]phenyl]-3-ethylurea?
The canonical SMILES for 1-[3-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]phenyl]-3-ethylurea is CCNC(=O)Nc1cccc(C(Cc2ccncc2)c2ccc(OC)c(OC3CCCC3)c2)c1.
What is the InChIKey of 1-[3-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]phenyl]-3-ethylurea?
The InChIKey is XBBWPKPECQYWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-3-30-28(32)31-23-8-6-7-21(18-23)25(17-20-13-15-29-16-14-20)22-11-12-26(33-2)27(19-22)34-24-9-4-5-10-24/h6-8,11-16,18-19,24-25H,3-5,9-10,17H2,1-2H3,(H2,30,31,32).
What are the key properties of 1-[3-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]phenyl]-3-ethylurea?
1-[3-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]phenyl]-3-ethylurea has a molecular weight of 459.59 g/mol, XLogP of 5.93, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]phenyl]-3-ethylurea is sourced from PubChem (CID 73086463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).