but-2-enedioic acid;1-[1-[3-(2-chlorophenoxy)-2-hydroxypropyl]piperidin-4-yl]-1,3-diazinan-2-one

C22H30ClN3O7 — CID 70628409

IUPACbut-2-enedioic acid;1-[1-[3-(2-chlorophenoxy)-2-hydroxypropyl]piperidin-4-yl]-1,3-diazinan-2-one
SMILESO=C(O)C=CC(=O)O.O=C1NCCCN1C1CCN(CC(O)COc2ccccc2Cl)CC1
InChIInChI=1S/C18H26ClN3O3.C4H4O4/c19-16-4-1-2-5-17(16)25-13-15(23)12-21-10-6-14(7-11-21)22-9-3-8-20-18(22)24;5-3(6)1-2-4(7)8/h1-2,4-5,14-15,23H,3,6-13H2,(H,20,24);1-2H,(H,5,6)(H,7,8)
InChIKeyOOFDJYBTDDDSOT-UHFFFAOYSA-N
MW483.95 g/mol
LogP1.67
Rot. Bonds8

About but-2-enedioic acid;1-[1-[3-(2-chlorophenoxy)-2-hydroxypropyl]piperidin-4-yl]-1,3-diazinan-2-one

but-2-enedioic acid;1-[1-[3-(2-chlorophenoxy)-2-hydroxypropyl]piperidin-4-yl]-1,3-diazinan-2-one (PubChem CID 70628409) has the molecular formula C22H30ClN3O7 and a molecular weight of 483.95 g/mol. Its IUPAC name is but-2-enedioic acid;1-[1-[3-(2-chlorophenoxy)-2-hydroxypropyl]piperidin-4-yl]-1,3-diazinan-2-one.

Molecular Properties

Compound Namebut-2-enedioic acid;1-[1-[3-(2-chlorophenoxy)-2-hydroxypropyl]piperidin-4-yl]-1,3-diazinan-2-one
PubChem CID70628409
Molecular FormulaC22H30ClN3O7
Molecular Weight483.95 g/mol
Exact Mass483.18
IUPAC Namebut-2-enedioic acid;1-[1-[3-(2-chlorophenoxy)-2-hydroxypropyl]piperidin-4-yl]-1,3-diazinan-2-one
SMILESO=C(O)C=CC(=O)O.O=C1NCCCN1C1CCN(CC(O)COc2ccccc2Cl)CC1
InChIInChI=1S/C18H26ClN3O3.C4H4O4/c19-16-4-1-2-5-17(16)25-13-15(23)12-21-10-6-14(7-11-21)22-9-3-8-20-18(22)24;5-3(6)1-2-4(7)8/h1-2,4-5,14-15,23H,3,6-13H2,(H,20,24);1-2H,(H,5,6)(H,7,8)
InChIKeyOOFDJYBTDDDSOT-UHFFFAOYSA-N
XLogP1.67
TPSA139.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.95
LogP ≤ 51.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze but-2-enedioic acid;1-[1-[3-(2-chlorophenoxy)-2-hydroxypropyl]piperidin-4-yl]-1,3-diazinan-2-one with MolForge

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Launch Full Analysis

Related Compounds

(2R)-1-(azepan-1-yl)-3-(2-chlorophenoxy)propan-2-ol
CID 2141702
1-(azepan-1-yl)-3-(2-chlorophenoxy)propan-2-ol
CID 16807396
1-(2-chlorophenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 18823227
1-[1-[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]piperidin-4-yl]imidazolidin-2-one
CID 94392487
[4-[3-(2-chlorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-phenylmethanone
CID 3144428
(2S)-1-(2-chlorophenoxy)-3-morpholin-4-ylpropan-2-ol
CID 34207051
[4-[3-(2-chlorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-(2,6-dichlorophenyl)methanone
CID 112845209
1-(2-propan-2-ylphenoxy)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-ol
CID 110898544
(2R)-1-(4-benzylsulfonylpiperazin-1-yl)-3-(2-chlorophenoxy)propan-2-ol
CID 124670195
2-[4-[3-(2-chlorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-N-(2-chlorophenyl)acetamide
CID 112771667
1-(2-chlorophenoxy)-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol;hydrochloride
CID 16807392
(2S)-1-(2-chlorophenoxy)-3-[(2S)-2-methylpiperidin-1-yl]propan-2-ol
CID 51422995

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;1-[1-[3-(2-chlorophenoxy)-2-hydroxypropyl]piperidin-4-yl]-1,3-diazinan-2-one?
The IUPAC name of but-2-enedioic acid;1-[1-[3-(2-chlorophenoxy)-2-hydroxypropyl]piperidin-4-yl]-1,3-diazinan-2-one (CID 70628409) is but-2-enedioic acid;1-[1-[3-(2-chlorophenoxy)-2-hydroxypropyl]piperidin-4-yl]-1,3-diazinan-2-one.
What is the SMILES notation for but-2-enedioic acid;1-[1-[3-(2-chlorophenoxy)-2-hydroxypropyl]piperidin-4-yl]-1,3-diazinan-2-one?
The canonical SMILES for but-2-enedioic acid;1-[1-[3-(2-chlorophenoxy)-2-hydroxypropyl]piperidin-4-yl]-1,3-diazinan-2-one is O=C(O)C=CC(=O)O.O=C1NCCCN1C1CCN(CC(O)COc2ccccc2Cl)CC1.
What is the InChIKey of but-2-enedioic acid;1-[1-[3-(2-chlorophenoxy)-2-hydroxypropyl]piperidin-4-yl]-1,3-diazinan-2-one?
The InChIKey is OOFDJYBTDDDSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN3O3.C4H4O4/c19-16-4-1-2-5-17(16)25-13-15(23)12-21-10-6-14(7-11-21)22-9-3-8-20-18(22)24;5-3(6)1-2-4(7)8/h1-2,4-5,14-15,23H,3,6-13H2,(H,20,24);1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;1-[1-[3-(2-chlorophenoxy)-2-hydroxypropyl]piperidin-4-yl]-1,3-diazinan-2-one?
but-2-enedioic acid;1-[1-[3-(2-chlorophenoxy)-2-hydroxypropyl]piperidin-4-yl]-1,3-diazinan-2-one has a molecular weight of 483.95 g/mol, XLogP of 1.67, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;1-[1-[3-(2-chlorophenoxy)-2-hydroxypropyl]piperidin-4-yl]-1,3-diazinan-2-one is sourced from PubChem (CID 70628409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).