1-[4-amino-3-[1-[2-amino-3-ethoxy-5-(4-hydroxypiperidin-1-yl)phenyl]propan-2-yloxy]phenyl]piperidin-4-ol

C27H40N4O4 — CID 166898893

IUPAC1-[4-amino-3-[1-[2-amino-3-ethoxy-5-(4-hydroxypiperidin-1-yl)phenyl]propan-2-yloxy]phenyl]piperidin-4-ol
SMILESCCOc1cc(N2CCC(O)CC2)cc(CC(C)Oc2cc(N3CCC(O)CC3)ccc2N)c1N
InChIInChI=1S/C27H40N4O4/c1-3-34-26-17-21(31-12-8-23(33)9-13-31)15-19(27(26)29)14-18(2)35-25-16-20(4-5-24(25)28)30-10-6-22(32)7-11-30/h4-5,15-18,22-23,32-33H,3,6-14,28-29H2,1-2H3
InChIKeyPBGLMRQACBUCKL-UHFFFAOYSA-N
MW484.64 g/mol
LogP3.18
Rot. Bonds8

About 1-[4-amino-3-[1-[2-amino-3-ethoxy-5-(4-hydroxypiperidin-1-yl)phenyl]propan-2-yloxy]phenyl]piperidin-4-ol

1-[4-amino-3-[1-[2-amino-3-ethoxy-5-(4-hydroxypiperidin-1-yl)phenyl]propan-2-yloxy]phenyl]piperidin-4-ol (PubChem CID 166898893) has the molecular formula C27H40N4O4 and a molecular weight of 484.64 g/mol. Its IUPAC name is 1-[4-amino-3-[1-[2-amino-3-ethoxy-5-(4-hydroxypiperidin-1-yl)phenyl]propan-2-yloxy]phenyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[4-amino-3-[1-[2-amino-3-ethoxy-5-(4-hydroxypiperidin-1-yl)phenyl]propan-2-yloxy]phenyl]piperidin-4-ol
PubChem CID166898893
Molecular FormulaC27H40N4O4
Molecular Weight484.64 g/mol
Exact Mass484.30
IUPAC Name1-[4-amino-3-[1-[2-amino-3-ethoxy-5-(4-hydroxypiperidin-1-yl)phenyl]propan-2-yloxy]phenyl]piperidin-4-ol
SMILESCCOc1cc(N2CCC(O)CC2)cc(CC(C)Oc2cc(N3CCC(O)CC3)ccc2N)c1N
InChIInChI=1S/C27H40N4O4/c1-3-34-26-17-21(31-12-8-23(33)9-13-31)15-19(27(26)29)14-18(2)35-25-16-20(4-5-24(25)28)30-10-6-22(32)7-11-30/h4-5,15-18,22-23,32-33H,3,6-14,28-29H2,1-2H3
InChIKeyPBGLMRQACBUCKL-UHFFFAOYSA-N
XLogP3.18
TPSA117.44 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.64
LogP ≤ 53.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-3-[1-[2-amino-3-ethoxy-5-(4-hydroxypiperidin-1-yl)phenyl]propan-2-yloxy]phenyl]piperidin-4-ol?
The IUPAC name of 1-[4-amino-3-[1-[2-amino-3-ethoxy-5-(4-hydroxypiperidin-1-yl)phenyl]propan-2-yloxy]phenyl]piperidin-4-ol (CID 166898893) is 1-[4-amino-3-[1-[2-amino-3-ethoxy-5-(4-hydroxypiperidin-1-yl)phenyl]propan-2-yloxy]phenyl]piperidin-4-ol.
What is the SMILES notation for 1-[4-amino-3-[1-[2-amino-3-ethoxy-5-(4-hydroxypiperidin-1-yl)phenyl]propan-2-yloxy]phenyl]piperidin-4-ol?
The canonical SMILES for 1-[4-amino-3-[1-[2-amino-3-ethoxy-5-(4-hydroxypiperidin-1-yl)phenyl]propan-2-yloxy]phenyl]piperidin-4-ol is CCOc1cc(N2CCC(O)CC2)cc(CC(C)Oc2cc(N3CCC(O)CC3)ccc2N)c1N.
What is the InChIKey of 1-[4-amino-3-[1-[2-amino-3-ethoxy-5-(4-hydroxypiperidin-1-yl)phenyl]propan-2-yloxy]phenyl]piperidin-4-ol?
The InChIKey is PBGLMRQACBUCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O4/c1-3-34-26-17-21(31-12-8-23(33)9-13-31)15-19(27(26)29)14-18(2)35-25-16-20(4-5-24(25)28)30-10-6-22(32)7-11-30/h4-5,15-18,22-23,32-33H,3,6-14,28-29H2,1-2H3.
What are the key properties of 1-[4-amino-3-[1-[2-amino-3-ethoxy-5-(4-hydroxypiperidin-1-yl)phenyl]propan-2-yloxy]phenyl]piperidin-4-ol?
1-[4-amino-3-[1-[2-amino-3-ethoxy-5-(4-hydroxypiperidin-1-yl)phenyl]propan-2-yloxy]phenyl]piperidin-4-ol has a molecular weight of 484.64 g/mol, XLogP of 3.18, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-3-[1-[2-amino-3-ethoxy-5-(4-hydroxypiperidin-1-yl)phenyl]propan-2-yloxy]phenyl]piperidin-4-ol is sourced from PubChem (CID 166898893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).