(Z)-2-amino-3-[amino-[3-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]but-2-en-1-ol

C25H36ClN3O5 — CID 166878974

IUPAC(Z)-2-amino-3-[amino-[3-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]but-2-en-1-ol
SMILESC/C(=C(/N)CO)N(N)CC(O)COc1ccc(C(C)(C)c2ccc(OCC(O)CCl)cc2)cc1
InChIInChI=1S/C25H36ClN3O5/c1-17(24(27)14-30)29(28)13-21(32)16-34-23-10-6-19(7-11-23)25(2,3)18-4-8-22(9-5-18)33-15-20(31)12-26/h4-11,20-21,30-32H,12-16,27-28H2,1-3H3/b24-17-
InChIKeyHWTRLSMUXMJOKC-ULJHMMPZSA-N
MW494.03 g/mol
LogP2.09
Rot. Bonds13

About (Z)-2-amino-3-[amino-[3-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]but-2-en-1-ol

(Z)-2-amino-3-[amino-[3-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]but-2-en-1-ol (PubChem CID 166878974) has the molecular formula C25H36ClN3O5 and a molecular weight of 494.03 g/mol. Its IUPAC name is (Z)-2-amino-3-[amino-[3-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]but-2-en-1-ol.

Molecular Properties

Compound Name(Z)-2-amino-3-[amino-[3-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]but-2-en-1-ol
PubChem CID166878974
Molecular FormulaC25H36ClN3O5
Molecular Weight494.03 g/mol
Exact Mass493.23
IUPAC Name(Z)-2-amino-3-[amino-[3-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]but-2-en-1-ol
SMILESC/C(=C(/N)CO)N(N)CC(O)COc1ccc(C(C)(C)c2ccc(OCC(O)CCl)cc2)cc1
InChIInChI=1S/C25H36ClN3O5/c1-17(24(27)14-30)29(28)13-21(32)16-34-23-10-6-19(7-11-23)25(2,3)18-4-8-22(9-5-18)33-15-20(31)12-26/h4-11,20-21,30-32H,12-16,27-28H2,1-3H3/b24-17-
InChIKeyHWTRLSMUXMJOKC-ULJHMMPZSA-N
XLogP2.09
TPSA134.43 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.03
LogP ≤ 52.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (Z)-2-amino-3-[amino-[3-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]but-2-en-1-ol with MolForge

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Related Compounds

(Z)-2-amino-3-[amino-[(2R)-3-[4-[2-[3-chloro-4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]but-2-en-1-ol
CID 167040376
(Z)-2-amino-3-[amino-[(2R)-3-[4-[2-[3-bromo-4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]but-2-en-1-ol
CID 167040426
(Z)-3-amino-2-[amino-[3-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]but-2-en-1-ol;ethane
CID 145119684
(Z)-2-amino-3-[amino-[3-[4-[2-[4-(3-chloropropoxy)-3-methylphenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]but-2-en-1-ol
CID 145119778
(Z)-2-amino-3-[amino-[3-[4-[2-[3-chloro-4-(2-hydroxybutoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]but-2-en-1-ol;ethane
CID 145119781
(Z)-2-amino-3-[amino-[3-[4-[2-[3-chloro-4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propyl]amino]but-2-en-1-ol
CID 145119766
(Z)-3-amino-2-[amino-[3-[4-[2-[3-chloro-4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]but-2-en-1-ol
CID 145119729
3-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol;sulfane
CID 158124726
3-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol;hydrate;hydrochloride
CID 146158255
(E)-2-[amino-[(2S)-3-[4-[2-[3-bromo-4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]-3-iodo-3-(methylamino)prop-2-en-1-ol
CID 145119771
(2R)-1-chloro-3-[4-[2-[4-[(2S)-2,3-difluoropropoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 89406803
3-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2,2-difluoropropan-1-ol
CID 89406986

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-3-[amino-[3-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]but-2-en-1-ol?
The IUPAC name of (Z)-2-amino-3-[amino-[3-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]but-2-en-1-ol (CID 166878974) is (Z)-2-amino-3-[amino-[3-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]but-2-en-1-ol.
What is the SMILES notation for (Z)-2-amino-3-[amino-[3-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]but-2-en-1-ol?
The canonical SMILES for (Z)-2-amino-3-[amino-[3-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]but-2-en-1-ol is C/C(=C(/N)CO)N(N)CC(O)COc1ccc(C(C)(C)c2ccc(OCC(O)CCl)cc2)cc1.
What is the InChIKey of (Z)-2-amino-3-[amino-[3-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]but-2-en-1-ol?
The InChIKey is HWTRLSMUXMJOKC-ULJHMMPZSA-N. The full InChI is InChI=1S/C25H36ClN3O5/c1-17(24(27)14-30)29(28)13-21(32)16-34-23-10-6-19(7-11-23)25(2,3)18-4-8-22(9-5-18)33-15-20(31)12-26/h4-11,20-21,30-32H,12-16,27-28H2,1-3H3/b24-17-.
What are the key properties of (Z)-2-amino-3-[amino-[3-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]but-2-en-1-ol?
(Z)-2-amino-3-[amino-[3-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]but-2-en-1-ol has a molecular weight of 494.03 g/mol, XLogP of 2.09, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-3-[amino-[3-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]but-2-en-1-ol is sourced from PubChem (CID 166878974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).