4-[4-[2-[[(2R)-2-(4-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid

C25H29N3O4 — CID 44591506

IUPAC4-[4-[2-[[(2R)-2-(4-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid
SMILESCC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3cnccc3N)cc2)ccc1C(=O)O
InChIInChI=1S/C25H29N3O4/c1-16(2)32-24-13-19(7-8-20(24)25(30)31)18-5-3-17(4-6-18)9-11-28-15-23(29)21-14-27-12-10-22(21)26/h3-8,10,12-14,16,23,28-29H,9,11,15H2,1-2H3,(H2,26,27)(H,30,31)/t23-/m0/s1
InChIKeyTUOIPGVSFPQWOA-QHCPKHFHSA-N
MW435.52 g/mol
LogP3.68
Rot. Bonds10

About 4-[4-[2-[[(2R)-2-(4-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid

4-[4-[2-[[(2R)-2-(4-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid (PubChem CID 44591506) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is 4-[4-[2-[[(2R)-2-(4-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid.

Molecular Properties

Compound Name4-[4-[2-[[(2R)-2-(4-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid
PubChem CID44591506
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name4-[4-[2-[[(2R)-2-(4-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid
SMILESCC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3cnccc3N)cc2)ccc1C(=O)O
InChIInChI=1S/C25H29N3O4/c1-16(2)32-24-13-19(7-8-20(24)25(30)31)18-5-3-17(4-6-18)9-11-28-15-23(29)21-14-27-12-10-22(21)26/h3-8,10,12-14,16,23,28-29H,9,11,15H2,1-2H3,(H2,26,27)(H,30,31)/t23-/m0/s1
InChIKeyTUOIPGVSFPQWOA-QHCPKHFHSA-N
XLogP3.68
TPSA117.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 53.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 4-[4-[2-[[(2R)-2-(4-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid?
The IUPAC name of 4-[4-[2-[[(2R)-2-(4-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid (CID 44591506) is 4-[4-[2-[[(2R)-2-(4-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid.
What is the SMILES notation for 4-[4-[2-[[(2R)-2-(4-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid?
The canonical SMILES for 4-[4-[2-[[(2R)-2-(4-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid is CC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3cnccc3N)cc2)ccc1C(=O)O.
What is the InChIKey of 4-[4-[2-[[(2R)-2-(4-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid?
The InChIKey is TUOIPGVSFPQWOA-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-16(2)32-24-13-19(7-8-20(24)25(30)31)18-5-3-17(4-6-18)9-11-28-15-23(29)21-14-27-12-10-22(21)26/h3-8,10,12-14,16,23,28-29H,9,11,15H2,1-2H3,(H2,26,27)(H,30,31)/t23-/m0/s1.
What are the key properties of 4-[4-[2-[[(2R)-2-(4-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid?
4-[4-[2-[[(2R)-2-(4-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid has a molecular weight of 435.52 g/mol, XLogP of 3.68, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[[(2R)-2-(4-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid is sourced from PubChem (CID 44591506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).