1-[4-(2-butoxy-2-isocyanatoethenyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol

C19H28N2O4 — CID 86734590

IUPAC1-[4-(2-butoxy-2-isocyanatoethenyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
SMILESCCCCOC(=Cc1ccc(OCC(O)CNC(C)C)cc1)N=C=O
InChIInChI=1S/C19H28N2O4/c1-4-5-10-24-19(21-14-22)11-16-6-8-18(9-7-16)25-13-17(23)12-20-15(2)3/h6-9,11,15,17,20,23H,4-5,10,12-13H2,1-3H3
InChIKeyDUIKHQDDVHVSOV-UHFFFAOYSA-N
MW348.44 g/mol
LogP2.88
Rot. Bonds12

About 1-[4-(2-butoxy-2-isocyanatoethenyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol

1-[4-(2-butoxy-2-isocyanatoethenyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol (PubChem CID 86734590) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is 1-[4-(2-butoxy-2-isocyanatoethenyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name1-[4-(2-butoxy-2-isocyanatoethenyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
PubChem CID86734590
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name1-[4-(2-butoxy-2-isocyanatoethenyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
SMILESCCCCOC(=Cc1ccc(OCC(O)CNC(C)C)cc1)N=C=O
InChIInChI=1S/C19H28N2O4/c1-4-5-10-24-19(21-14-22)11-16-6-8-18(9-7-16)25-13-17(23)12-20-15(2)3/h6-9,11,15,17,20,23H,4-5,10,12-13H2,1-3H3
InChIKeyDUIKHQDDVHVSOV-UHFFFAOYSA-N
XLogP2.88
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 1-[4-(2-butoxy-2-isocyanatoethenyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-butoxy-2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]ethenyl]formamide
CID 173455468
1-(4-butylphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 10587787
(2R)-1-(4-aminophenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 91927663
4-hexoxy-N-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]benzamide
CID 13388918
1-(4-aminophenoxy)-3-(propan-2-ylamino)propan-2-ol;ethanol
CID 70528605
1-[4-(2-ethylsulfanylethoxy)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 71364968
4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenol
CID 6328341
N-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]butanamide
CID 14472928
ethyl 2-[4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetate
CID 93090283
1-(propan-2-ylamino)-3-[4-(3-propan-2-yloxypropoxy)phenoxy]propan-2-ol
CID 177126524
N-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide
CID 4883
4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-N-pentylbenzamide
CID 14853054

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-butoxy-2-isocyanatoethenyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol?
The IUPAC name of 1-[4-(2-butoxy-2-isocyanatoethenyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol (CID 86734590) is 1-[4-(2-butoxy-2-isocyanatoethenyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol.
What is the SMILES notation for 1-[4-(2-butoxy-2-isocyanatoethenyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol?
The canonical SMILES for 1-[4-(2-butoxy-2-isocyanatoethenyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol is CCCCOC(=Cc1ccc(OCC(O)CNC(C)C)cc1)N=C=O.
What is the InChIKey of 1-[4-(2-butoxy-2-isocyanatoethenyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol?
The InChIKey is DUIKHQDDVHVSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-4-5-10-24-19(21-14-22)11-16-6-8-18(9-7-16)25-13-17(23)12-20-15(2)3/h6-9,11,15,17,20,23H,4-5,10,12-13H2,1-3H3.
What are the key properties of 1-[4-(2-butoxy-2-isocyanatoethenyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol?
1-[4-(2-butoxy-2-isocyanatoethenyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol has a molecular weight of 348.44 g/mol, XLogP of 2.88, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-butoxy-2-isocyanatoethenyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol is sourced from PubChem (CID 86734590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).