1-[4-[4-(2-methoxyethoxy)piperidin-1-yl]phenyl]-2-[4-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]phenyl]ethanone

C35H39N3O4 — CID 159611973

IUPAC1-[4-[4-(2-methoxyethoxy)piperidin-1-yl]phenyl]-2-[4-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]phenyl]ethanone
SMILESCOCCOC1CCN(c2ccc(C(=O)Cc3ccc(Nc4ccc(CC(=O)c5cccn5C)cc4)cc3)cc2)CC1
InChIInChI=1S/C35H39N3O4/c1-37-19-3-4-33(37)35(40)25-27-7-13-30(14-8-27)36-29-11-5-26(6-12-29)24-34(39)28-9-15-31(16-10-28)38-20-17-32(18-21-38)42-23-22-41-2/h3-16,19,32,36H,17-18,20-25H2,1-2H3
InChIKeyMMURPNDAWZPQER-UHFFFAOYSA-N
MW565.71 g/mol
LogP6.25
Rot. Bonds13

About 1-[4-[4-(2-methoxyethoxy)piperidin-1-yl]phenyl]-2-[4-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]phenyl]ethanone

1-[4-[4-(2-methoxyethoxy)piperidin-1-yl]phenyl]-2-[4-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]phenyl]ethanone (PubChem CID 159611973) has the molecular formula C35H39N3O4 and a molecular weight of 565.71 g/mol. Its IUPAC name is 1-[4-[4-(2-methoxyethoxy)piperidin-1-yl]phenyl]-2-[4-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(2-methoxyethoxy)piperidin-1-yl]phenyl]-2-[4-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]phenyl]ethanone
PubChem CID159611973
Molecular FormulaC35H39N3O4
Molecular Weight565.71 g/mol
Exact Mass565.29
IUPAC Name1-[4-[4-(2-methoxyethoxy)piperidin-1-yl]phenyl]-2-[4-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]phenyl]ethanone
SMILESCOCCOC1CCN(c2ccc(C(=O)Cc3ccc(Nc4ccc(CC(=O)c5cccn5C)cc4)cc3)cc2)CC1
InChIInChI=1S/C35H39N3O4/c1-37-19-3-4-33(37)35(40)25-27-7-13-30(14-8-27)36-29-11-5-26(6-12-29)24-34(39)28-9-15-31(16-10-28)38-20-17-32(18-21-38)42-23-22-41-2/h3-16,19,32,36H,17-18,20-25H2,1-2H3
InChIKeyMMURPNDAWZPQER-UHFFFAOYSA-N
XLogP6.25
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.71
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-methoxyethoxy)piperidin-1-yl]phenyl]-2-[4-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]phenyl]ethanone?
The IUPAC name of 1-[4-[4-(2-methoxyethoxy)piperidin-1-yl]phenyl]-2-[4-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]phenyl]ethanone (CID 159611973) is 1-[4-[4-(2-methoxyethoxy)piperidin-1-yl]phenyl]-2-[4-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-(2-methoxyethoxy)piperidin-1-yl]phenyl]-2-[4-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-(2-methoxyethoxy)piperidin-1-yl]phenyl]-2-[4-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]phenyl]ethanone is COCCOC1CCN(c2ccc(C(=O)Cc3ccc(Nc4ccc(CC(=O)c5cccn5C)cc4)cc3)cc2)CC1.
What is the InChIKey of 1-[4-[4-(2-methoxyethoxy)piperidin-1-yl]phenyl]-2-[4-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]phenyl]ethanone?
The InChIKey is MMURPNDAWZPQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N3O4/c1-37-19-3-4-33(37)35(40)25-27-7-13-30(14-8-27)36-29-11-5-26(6-12-29)24-34(39)28-9-15-31(16-10-28)38-20-17-32(18-21-38)42-23-22-41-2/h3-16,19,32,36H,17-18,20-25H2,1-2H3.
What are the key properties of 1-[4-[4-(2-methoxyethoxy)piperidin-1-yl]phenyl]-2-[4-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]phenyl]ethanone?
1-[4-[4-(2-methoxyethoxy)piperidin-1-yl]phenyl]-2-[4-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]phenyl]ethanone has a molecular weight of 565.71 g/mol, XLogP of 6.25, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-methoxyethoxy)piperidin-1-yl]phenyl]-2-[4-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]phenyl]ethanone is sourced from PubChem (CID 159611973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).