(E)-N-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-4-(123I)iodobut-3-enamide

C16H23IN2O3 — CID 11015178

IUPAC(E)-N-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-4-(123I)iodobut-3-enamide
SMILESCC(C)NCC(O)COc1ccc(NC(=O)C/C=C/[123I])cc1
InChIInChI=1S/C16H23IN2O3/c1-12(2)18-10-14(20)11-22-15-7-5-13(6-8-15)19-16(21)4-3-9-17/h3,5-9,12,14,18,20H,4,10-11H2,1-2H3,(H,19,21)/b9-3+/i17-4
InChIKeyMOQLUPLBGJNFEG-JRXNUDMTSA-N
MW414.28 g/mol
LogP2.70
Rot. Bonds9

About (E)-N-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-4-(123I)iodobut-3-enamide

(E)-N-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-4-(123I)iodobut-3-enamide (PubChem CID 11015178) has the molecular formula C16H23IN2O3 and a molecular weight of 414.28 g/mol. Its IUPAC name is (E)-N-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-4-(123I)iodobut-3-enamide.

Molecular Properties

Compound Name(E)-N-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-4-(123I)iodobut-3-enamide
PubChem CID11015178
Molecular FormulaC16H23IN2O3
Molecular Weight414.28 g/mol
Exact Mass414.08
IUPAC Name(E)-N-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-4-(123I)iodobut-3-enamide
SMILESCC(C)NCC(O)COc1ccc(NC(=O)C/C=C/[123I])cc1
InChIInChI=1S/C16H23IN2O3/c1-12(2)18-10-14(20)11-22-15-7-5-13(6-8-15)19-16(21)4-3-9-17/h3,5-9,12,14,18,20H,4,10-11H2,1-2H3,(H,19,21)/b9-3+/i17-4
InChIKeyMOQLUPLBGJNFEG-JRXNUDMTSA-N
XLogP2.70
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.28
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide
CID 4883
N-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]butanamide
CID 14472928
1-[4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-3-propylurea
CID 129396080
1-[4-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 44537247
4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenol
CID 6328341
1-(4-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 16812220
1-[4-(1-hydroxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 155667891
(2R)-1-(4-aminophenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 91927663
N-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-4-phenylmethoxybenzamide
CID 13388920
4-hexoxy-N-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]benzamide
CID 13388918
(2R)-1-phenoxy-3-(propan-2-ylamino)propan-2-ol
CID 843464
1-(4-bromophenoxy)-3-(propan-2-ylamino)propan-2-ol chloride
CID 46863817

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-4-(123I)iodobut-3-enamide?
The IUPAC name of (E)-N-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-4-(123I)iodobut-3-enamide (CID 11015178) is (E)-N-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-4-(123I)iodobut-3-enamide.
What is the SMILES notation for (E)-N-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-4-(123I)iodobut-3-enamide?
The canonical SMILES for (E)-N-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-4-(123I)iodobut-3-enamide is CC(C)NCC(O)COc1ccc(NC(=O)C/C=C/[123I])cc1.
What is the InChIKey of (E)-N-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-4-(123I)iodobut-3-enamide?
The InChIKey is MOQLUPLBGJNFEG-JRXNUDMTSA-N. The full InChI is InChI=1S/C16H23IN2O3/c1-12(2)18-10-14(20)11-22-15-7-5-13(6-8-15)19-16(21)4-3-9-17/h3,5-9,12,14,18,20H,4,10-11H2,1-2H3,(H,19,21)/b9-3+/i17-4.
What are the key properties of (E)-N-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-4-(123I)iodobut-3-enamide?
(E)-N-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-4-(123I)iodobut-3-enamide has a molecular weight of 414.28 g/mol, XLogP of 2.70, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-4-(123I)iodobut-3-enamide is sourced from PubChem (CID 11015178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).