3-amino-4-[3-[3-[(4-hydroxypiperidin-1-yl)methyl]phenoxy]propylamino]cyclobut-3-ene-1,2-dione

C19H25N3O4 — CID 21283036

IUPAC3-amino-4-[3-[3-[(4-hydroxypiperidin-1-yl)methyl]phenoxy]propylamino]cyclobut-3-ene-1,2-dione
SMILESNc1c(NCCCOc2cccc(CN3CCC(O)CC3)c2)c(=O)c1=O
InChIInChI=1S/C19H25N3O4/c20-16-17(19(25)18(16)24)21-7-2-10-26-15-4-1-3-13(11-15)12-22-8-5-14(23)6-9-22/h1,3-4,11,14,21,23H,2,5-10,12,20H2
InChIKeyMPZBRTBJUDGAJX-UHFFFAOYSA-N
MW359.43 g/mol
LogP0.70
Rot. Bonds8

About 3-amino-4-[3-[3-[(4-hydroxypiperidin-1-yl)methyl]phenoxy]propylamino]cyclobut-3-ene-1,2-dione

3-amino-4-[3-[3-[(4-hydroxypiperidin-1-yl)methyl]phenoxy]propylamino]cyclobut-3-ene-1,2-dione (PubChem CID 21283036) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is 3-amino-4-[3-[3-[(4-hydroxypiperidin-1-yl)methyl]phenoxy]propylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-amino-4-[3-[3-[(4-hydroxypiperidin-1-yl)methyl]phenoxy]propylamino]cyclobut-3-ene-1,2-dione
PubChem CID21283036
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Name3-amino-4-[3-[3-[(4-hydroxypiperidin-1-yl)methyl]phenoxy]propylamino]cyclobut-3-ene-1,2-dione
SMILESNc1c(NCCCOc2cccc(CN3CCC(O)CC3)c2)c(=O)c1=O
InChIInChI=1S/C19H25N3O4/c20-16-17(19(25)18(16)24)21-7-2-10-26-15-4-1-3-13(11-15)12-22-8-5-14(23)6-9-22/h1,3-4,11,14,21,23H,2,5-10,12,20H2
InChIKeyMPZBRTBJUDGAJX-UHFFFAOYSA-N
XLogP0.70
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-amino-4-[3-[3-[(4-hydroxypiperidin-1-yl)methyl]phenoxy]propylamino]cyclobut-3-ene-1,2-dione with MolForge

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Related Compounds

3-[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]propoxy]benzaldehyde
CID 23051908
3-[(6-methyl-3-pyridinyl)methylamino]-4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione
CID 21283054
3-[methyl-(6-methyl-3-pyridinyl)amino]-4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione
CID 88713577
(3S)-1-[(3-ethoxyphenyl)methyl]pyrrolidin-3-ol
CID 103882936
N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]acetamide
CID 12952125
1-[(3-propan-2-yloxyphenyl)methyl]piperidin-4-ol
CID 51086648
(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 63365148
1-[(3-butoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4544564
3-amino-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]propanamide
CID 86182371
N'-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]propanediamide
CID 14792225
[2-oxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethyl] acetate
CID 5105
1-[(3-ethoxyphenyl)methyl]-N-(3-ethoxypropyl)piperidine-4-carboxamide
CID 43923975

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[3-[3-[(4-hydroxypiperidin-1-yl)methyl]phenoxy]propylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-amino-4-[3-[3-[(4-hydroxypiperidin-1-yl)methyl]phenoxy]propylamino]cyclobut-3-ene-1,2-dione (CID 21283036) is 3-amino-4-[3-[3-[(4-hydroxypiperidin-1-yl)methyl]phenoxy]propylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-amino-4-[3-[3-[(4-hydroxypiperidin-1-yl)methyl]phenoxy]propylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-amino-4-[3-[3-[(4-hydroxypiperidin-1-yl)methyl]phenoxy]propylamino]cyclobut-3-ene-1,2-dione is Nc1c(NCCCOc2cccc(CN3CCC(O)CC3)c2)c(=O)c1=O.
What is the InChIKey of 3-amino-4-[3-[3-[(4-hydroxypiperidin-1-yl)methyl]phenoxy]propylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is MPZBRTBJUDGAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4/c20-16-17(19(25)18(16)24)21-7-2-10-26-15-4-1-3-13(11-15)12-22-8-5-14(23)6-9-22/h1,3-4,11,14,21,23H,2,5-10,12,20H2.
What are the key properties of 3-amino-4-[3-[3-[(4-hydroxypiperidin-1-yl)methyl]phenoxy]propylamino]cyclobut-3-ene-1,2-dione?
3-amino-4-[3-[3-[(4-hydroxypiperidin-1-yl)methyl]phenoxy]propylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 359.43 g/mol, XLogP of 0.70, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[3-[3-[(4-hydroxypiperidin-1-yl)methyl]phenoxy]propylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 21283036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).