4-cyclopentyl-1-[3-[4-(pyridin-2-ylmethoxy)anilino]phenyl]butan-1-one

C27H30N2O2 — CID 158534740

IUPAC4-cyclopentyl-1-[3-[4-(pyridin-2-ylmethoxy)anilino]phenyl]butan-1-one
SMILESO=C(CCCC1CCCC1)c1cccc(Nc2ccc(OCc3ccccn3)cc2)c1
InChIInChI=1S/C27H30N2O2/c30-27(13-5-9-21-7-1-2-8-21)22-10-6-12-24(19-22)29-23-14-16-26(17-15-23)31-20-25-11-3-4-18-28-25/h3-4,6,10-12,14-19,21,29H,1-2,5,7-9,13,20H2
InChIKeyHNUNPWGZRKIMPN-UHFFFAOYSA-N
MW414.55 g/mol
LogP6.95
Rot. Bonds10

About 4-cyclopentyl-1-[3-[4-(pyridin-2-ylmethoxy)anilino]phenyl]butan-1-one

4-cyclopentyl-1-[3-[4-(pyridin-2-ylmethoxy)anilino]phenyl]butan-1-one (PubChem CID 158534740) has the molecular formula C27H30N2O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is 4-cyclopentyl-1-[3-[4-(pyridin-2-ylmethoxy)anilino]phenyl]butan-1-one.

Molecular Properties

Compound Name4-cyclopentyl-1-[3-[4-(pyridin-2-ylmethoxy)anilino]phenyl]butan-1-one
PubChem CID158534740
Molecular FormulaC27H30N2O2
Molecular Weight414.55 g/mol
Exact Mass414.23
IUPAC Name4-cyclopentyl-1-[3-[4-(pyridin-2-ylmethoxy)anilino]phenyl]butan-1-one
SMILESO=C(CCCC1CCCC1)c1cccc(Nc2ccc(OCc3ccccn3)cc2)c1
InChIInChI=1S/C27H30N2O2/c30-27(13-5-9-21-7-1-2-8-21)22-10-6-12-24(19-22)29-23-14-16-26(17-15-23)31-20-25-11-3-4-18-28-25/h3-4,6,10-12,14-19,21,29H,1-2,5,7-9,13,20H2
InChIKeyHNUNPWGZRKIMPN-UHFFFAOYSA-N
XLogP6.95
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopentyl-1-[3-[4-(pyridin-2-ylmethoxy)anilino]phenyl]butan-1-one?
The IUPAC name of 4-cyclopentyl-1-[3-[4-(pyridin-2-ylmethoxy)anilino]phenyl]butan-1-one (CID 158534740) is 4-cyclopentyl-1-[3-[4-(pyridin-2-ylmethoxy)anilino]phenyl]butan-1-one.
What is the SMILES notation for 4-cyclopentyl-1-[3-[4-(pyridin-2-ylmethoxy)anilino]phenyl]butan-1-one?
The canonical SMILES for 4-cyclopentyl-1-[3-[4-(pyridin-2-ylmethoxy)anilino]phenyl]butan-1-one is O=C(CCCC1CCCC1)c1cccc(Nc2ccc(OCc3ccccn3)cc2)c1.
What is the InChIKey of 4-cyclopentyl-1-[3-[4-(pyridin-2-ylmethoxy)anilino]phenyl]butan-1-one?
The InChIKey is HNUNPWGZRKIMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O2/c30-27(13-5-9-21-7-1-2-8-21)22-10-6-12-24(19-22)29-23-14-16-26(17-15-23)31-20-25-11-3-4-18-28-25/h3-4,6,10-12,14-19,21,29H,1-2,5,7-9,13,20H2.
What are the key properties of 4-cyclopentyl-1-[3-[4-(pyridin-2-ylmethoxy)anilino]phenyl]butan-1-one?
4-cyclopentyl-1-[3-[4-(pyridin-2-ylmethoxy)anilino]phenyl]butan-1-one has a molecular weight of 414.55 g/mol, XLogP of 6.95, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyl-1-[3-[4-(pyridin-2-ylmethoxy)anilino]phenyl]butan-1-one is sourced from PubChem (CID 158534740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).