1-[4-[2-hydroxy-3-(3-morpholin-4-ylpropylamino)propoxy]phenoxy]-3-(3-morpholin-4-ylpropylamino)propan-2-ol

C26H46N4O6 — CID 19133409

IUPAC1-[4-[2-hydroxy-3-(3-morpholin-4-ylpropylamino)propoxy]phenoxy]-3-(3-morpholin-4-ylpropylamino)propan-2-ol
SMILESOC(CNCCCN1CCOCC1)COc1ccc(OCC(O)CNCCCN2CCOCC2)cc1
InChIInChI=1S/C26H46N4O6/c31-23(19-27-7-1-9-29-11-15-33-16-12-29)21-35-25-3-5-26(6-4-25)36-22-24(32)20-28-8-2-10-30-13-17-34-18-14-30/h3-6,23-24,27-28,31-32H,1-2,7-22H2
InChIKeyWJBNIYGBZDERSE-UHFFFAOYSA-N
MW510.68 g/mol
LogP-0.21
Rot. Bonds18

About 1-[4-[2-hydroxy-3-(3-morpholin-4-ylpropylamino)propoxy]phenoxy]-3-(3-morpholin-4-ylpropylamino)propan-2-ol

1-[4-[2-hydroxy-3-(3-morpholin-4-ylpropylamino)propoxy]phenoxy]-3-(3-morpholin-4-ylpropylamino)propan-2-ol (PubChem CID 19133409) has the molecular formula C26H46N4O6 and a molecular weight of 510.68 g/mol. Its IUPAC name is 1-[4-[2-hydroxy-3-(3-morpholin-4-ylpropylamino)propoxy]phenoxy]-3-(3-morpholin-4-ylpropylamino)propan-2-ol.

Molecular Properties

Compound Name1-[4-[2-hydroxy-3-(3-morpholin-4-ylpropylamino)propoxy]phenoxy]-3-(3-morpholin-4-ylpropylamino)propan-2-ol
PubChem CID19133409
Molecular FormulaC26H46N4O6
Molecular Weight510.68 g/mol
Exact Mass510.34
IUPAC Name1-[4-[2-hydroxy-3-(3-morpholin-4-ylpropylamino)propoxy]phenoxy]-3-(3-morpholin-4-ylpropylamino)propan-2-ol
SMILESOC(CNCCCN1CCOCC1)COc1ccc(OCC(O)CNCCCN2CCOCC2)cc1
InChIInChI=1S/C26H46N4O6/c31-23(19-27-7-1-9-29-11-15-33-16-12-29)21-35-25-3-5-26(6-4-25)36-22-24(32)20-28-8-2-10-30-13-17-34-18-14-30/h3-6,23-24,27-28,31-32H,1-2,7-22H2
InChIKeyWJBNIYGBZDERSE-UHFFFAOYSA-N
XLogP-0.21
TPSA107.92 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.68
LogP ≤ 5-0.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylphenoxy)-3-(3-pyrrolidin-1-ylpropylamino)propan-2-ol
CID 60669530
1-(3-morpholin-4-ylpropylamino)-3-(2-phenylquinolin-4-yl)oxypropan-2-ol;hydrochloride
CID 18432984
N-[2-[[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]ethyl]morpholine-4-carboxamide
CID 155893558
N-[2-[[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]amino]ethyl]morpholine-4-carboxamide
CID 155021513
4-(2-methylpropoxy)-N-(3-morpholin-4-ylpropyl)benzenecarbothioamide
CID 3038203
bis(N-[2-[[(2R)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]morpholine-4-carboxamide);oxalic acid
CID 91825958
5-[1-hydroxy-2-[4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one
CID 17123384
(2S)-1-(4-bromophenoxy)-3-morpholin-4-ylpropan-2-ol
CID 735568
(2R)-1-(4-morpholin-4-ylphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 125487728
methyl 4-[(2S)-2-hydroxy-3-morpholin-4-ylpropoxy]benzoate
CID 754353
5-[1-hydroxy-2-[4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one;dihydrochloride
CID 17123383
2-[4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenoxy]-1-morpholin-4-ylethanone
CID 67826771

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-hydroxy-3-(3-morpholin-4-ylpropylamino)propoxy]phenoxy]-3-(3-morpholin-4-ylpropylamino)propan-2-ol?
The IUPAC name of 1-[4-[2-hydroxy-3-(3-morpholin-4-ylpropylamino)propoxy]phenoxy]-3-(3-morpholin-4-ylpropylamino)propan-2-ol (CID 19133409) is 1-[4-[2-hydroxy-3-(3-morpholin-4-ylpropylamino)propoxy]phenoxy]-3-(3-morpholin-4-ylpropylamino)propan-2-ol.
What is the SMILES notation for 1-[4-[2-hydroxy-3-(3-morpholin-4-ylpropylamino)propoxy]phenoxy]-3-(3-morpholin-4-ylpropylamino)propan-2-ol?
The canonical SMILES for 1-[4-[2-hydroxy-3-(3-morpholin-4-ylpropylamino)propoxy]phenoxy]-3-(3-morpholin-4-ylpropylamino)propan-2-ol is OC(CNCCCN1CCOCC1)COc1ccc(OCC(O)CNCCCN2CCOCC2)cc1.
What is the InChIKey of 1-[4-[2-hydroxy-3-(3-morpholin-4-ylpropylamino)propoxy]phenoxy]-3-(3-morpholin-4-ylpropylamino)propan-2-ol?
The InChIKey is WJBNIYGBZDERSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46N4O6/c31-23(19-27-7-1-9-29-11-15-33-16-12-29)21-35-25-3-5-26(6-4-25)36-22-24(32)20-28-8-2-10-30-13-17-34-18-14-30/h3-6,23-24,27-28,31-32H,1-2,7-22H2.
What are the key properties of 1-[4-[2-hydroxy-3-(3-morpholin-4-ylpropylamino)propoxy]phenoxy]-3-(3-morpholin-4-ylpropylamino)propan-2-ol?
1-[4-[2-hydroxy-3-(3-morpholin-4-ylpropylamino)propoxy]phenoxy]-3-(3-morpholin-4-ylpropylamino)propan-2-ol has a molecular weight of 510.68 g/mol, XLogP of -0.21, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-hydroxy-3-(3-morpholin-4-ylpropylamino)propoxy]phenoxy]-3-(3-morpholin-4-ylpropylamino)propan-2-ol is sourced from PubChem (CID 19133409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).