N-[1-butoxy-2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]ethenyl]formamide

C19H30N2O4 — CID 173455468

IUPACN-[1-butoxy-2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]ethenyl]formamide
SMILESCCCCOC(=Cc1ccc(OCC(O)CNC(C)C)cc1)NC=O
InChIInChI=1S/C19H30N2O4/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/h6-9,11,14-15,17,20,23H,4-5,10,12-13H2,1-3H3,(H,21,22)
InChIKeyWFDSOBMOFNTAPB-UHFFFAOYSA-N
MW350.46 g/mol
LogP2.29
Rot. Bonds13

About N-[1-butoxy-2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]ethenyl]formamide

N-[1-butoxy-2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]ethenyl]formamide (PubChem CID 173455468) has the molecular formula C19H30N2O4 and a molecular weight of 350.46 g/mol. Its IUPAC name is N-[1-butoxy-2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]ethenyl]formamide.

Molecular Properties

Compound NameN-[1-butoxy-2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]ethenyl]formamide
PubChem CID173455468
Molecular FormulaC19H30N2O4
Molecular Weight350.46 g/mol
Exact Mass350.22
IUPAC NameN-[1-butoxy-2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]ethenyl]formamide
SMILESCCCCOC(=Cc1ccc(OCC(O)CNC(C)C)cc1)NC=O
InChIInChI=1S/C19H30N2O4/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/h6-9,11,14-15,17,20,23H,4-5,10,12-13H2,1-3H3,(H,21,22)
InChIKeyWFDSOBMOFNTAPB-UHFFFAOYSA-N
XLogP2.29
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-butoxy-2-isocyanatoethenyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 86734590
N-[2-[4-[3-(1-cyanopropan-2-ylamino)-2-hydroxypropoxy]phenyl]-1-methoxyethenyl]formamide
CID 173455479
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
(2R)-1-phenoxy-3-(propan-2-ylamino)propan-2-ol
CID 843464
1-(4-aminophenoxy)-3-(propan-2-ylamino)propan-2-ol;ethanol
CID 70528605
4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenol
CID 6328341
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
4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-N-pentylbenzamide
CID 14853054
1-[4-(1-hydroxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 155667891
1-(4-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 16812220

Frequently Asked Questions

What is the IUPAC name of N-[1-butoxy-2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]ethenyl]formamide?
The IUPAC name of N-[1-butoxy-2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]ethenyl]formamide (CID 173455468) is N-[1-butoxy-2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]ethenyl]formamide.
What is the SMILES notation for N-[1-butoxy-2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]ethenyl]formamide?
The canonical SMILES for N-[1-butoxy-2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]ethenyl]formamide is CCCCOC(=Cc1ccc(OCC(O)CNC(C)C)cc1)NC=O.
What is the InChIKey of N-[1-butoxy-2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]ethenyl]formamide?
The InChIKey is WFDSOBMOFNTAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O4/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/h6-9,11,14-15,17,20,23H,4-5,10,12-13H2,1-3H3,(H,21,22).
What are the key properties of N-[1-butoxy-2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]ethenyl]formamide?
N-[1-butoxy-2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]ethenyl]formamide has a molecular weight of 350.46 g/mol, XLogP of 2.29, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-butoxy-2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]ethenyl]formamide is sourced from PubChem (CID 173455468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).