2-[1-[2,5-dichloro-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-4-hydroxypiperidin-4-yl]acetaldehyde

C18H21Cl2N3O4 — CID 166472345

IUPAC2-[1-[2,5-dichloro-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-4-hydroxypiperidin-4-yl]acetaldehyde
SMILESO=CCC1(O)CCN(c2cc(Cl)c(NC3CCC(=O)NC3=O)cc2Cl)CC1
InChIInChI=1S/C18H21Cl2N3O4/c19-11-10-15(23-6-3-18(27,4-7-23)5-8-24)12(20)9-14(11)21-13-1-2-16(25)22-17(13)26/h8-10,13,21,27H,1-7H2,(H,22,25,26)
InChIKeyQBSBEORYKLBAML-UHFFFAOYSA-N
MW414.29 g/mol
LogP2.13
Rot. Bonds5

About 2-[1-[2,5-dichloro-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-4-hydroxypiperidin-4-yl]acetaldehyde

2-[1-[2,5-dichloro-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-4-hydroxypiperidin-4-yl]acetaldehyde (PubChem CID 166472345) has the molecular formula C18H21Cl2N3O4 and a molecular weight of 414.29 g/mol. Its IUPAC name is 2-[1-[2,5-dichloro-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-4-hydroxypiperidin-4-yl]acetaldehyde.

Molecular Properties

Compound Name2-[1-[2,5-dichloro-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-4-hydroxypiperidin-4-yl]acetaldehyde
PubChem CID166472345
Molecular FormulaC18H21Cl2N3O4
Molecular Weight414.29 g/mol
Exact Mass413.09
IUPAC Name2-[1-[2,5-dichloro-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-4-hydroxypiperidin-4-yl]acetaldehyde
SMILESO=CCC1(O)CCN(c2cc(Cl)c(NC3CCC(=O)NC3=O)cc2Cl)CC1
InChIInChI=1S/C18H21Cl2N3O4/c19-11-10-15(23-6-3-18(27,4-7-23)5-8-24)12(20)9-14(11)21-13-1-2-16(25)22-17(13)26/h8-10,13,21,27H,1-7H2,(H,22,25,26)
InChIKeyQBSBEORYKLBAML-UHFFFAOYSA-N
XLogP2.13
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.29
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2,5-dichloro-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-4-hydroxypiperidin-4-yl]acetaldehyde?
The IUPAC name of 2-[1-[2,5-dichloro-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-4-hydroxypiperidin-4-yl]acetaldehyde (CID 166472345) is 2-[1-[2,5-dichloro-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-4-hydroxypiperidin-4-yl]acetaldehyde.
What is the SMILES notation for 2-[1-[2,5-dichloro-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-4-hydroxypiperidin-4-yl]acetaldehyde?
The canonical SMILES for 2-[1-[2,5-dichloro-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-4-hydroxypiperidin-4-yl]acetaldehyde is O=CCC1(O)CCN(c2cc(Cl)c(NC3CCC(=O)NC3=O)cc2Cl)CC1.
What is the InChIKey of 2-[1-[2,5-dichloro-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-4-hydroxypiperidin-4-yl]acetaldehyde?
The InChIKey is QBSBEORYKLBAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2N3O4/c19-11-10-15(23-6-3-18(27,4-7-23)5-8-24)12(20)9-14(11)21-13-1-2-16(25)22-17(13)26/h8-10,13,21,27H,1-7H2,(H,22,25,26).
What are the key properties of 2-[1-[2,5-dichloro-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-4-hydroxypiperidin-4-yl]acetaldehyde?
2-[1-[2,5-dichloro-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-4-hydroxypiperidin-4-yl]acetaldehyde has a molecular weight of 414.29 g/mol, XLogP of 2.13, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2,5-dichloro-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-4-hydroxypiperidin-4-yl]acetaldehyde is sourced from PubChem (CID 166472345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).