1-[3-(heptoxymethyl)-4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propan-1-one

C23H39NO4 — CID 97301213

IUPAC1-[3-(heptoxymethyl)-4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propan-1-one
SMILESCCCCCCCOCc1cc(C(=O)CC)ccc1OC[C@H](O)CNC(C)C
InChIInChI=1S/C23H39NO4/c1-5-7-8-9-10-13-27-16-20-14-19(22(26)6-2)11-12-23(20)28-17-21(25)15-24-18(3)4/h11-12,14,18,21,24-25H,5-10,13,15-17H2,1-4H3/t21-/m1/s1
InChIKeyRBGLYEUZGBWVBB-OAQYLSRUSA-N
MW393.57 g/mol
LogP4.50
Rot. Bonds16

About 1-[3-(heptoxymethyl)-4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propan-1-one

1-[3-(heptoxymethyl)-4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propan-1-one (PubChem CID 97301213) has the molecular formula C23H39NO4 and a molecular weight of 393.57 g/mol. Its IUPAC name is 1-[3-(heptoxymethyl)-4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[3-(heptoxymethyl)-4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propan-1-one
PubChem CID97301213
Molecular FormulaC23H39NO4
Molecular Weight393.57 g/mol
Exact Mass393.29
IUPAC Name1-[3-(heptoxymethyl)-4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propan-1-one
SMILESCCCCCCCOCc1cc(C(=O)CC)ccc1OC[C@H](O)CNC(C)C
InChIInChI=1S/C23H39NO4/c1-5-7-8-9-10-13-27-16-20-14-19(22(26)6-2)11-12-23(20)28-17-21(25)15-24-18(3)4/h11-12,14,18,21,24-25H,5-10,13,15-17H2,1-4H3/t21-/m1/s1
InChIKeyRBGLYEUZGBWVBB-OAQYLSRUSA-N
XLogP4.50
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.57
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-hexyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-prop-2-enylbenzamide
CID 14853059
1-[2-(2-methoxyethoxymethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 23471036
(E)-but-2-enedioic acid;bis(1-[4-[3-(butylamino)-2-hydroxypropoxy]-3-(propoxymethyl)phenyl]ethanone)
CID 6448830
4-hexoxy-N-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]benzamide
CID 13388918
but-2-enedioate;1-[4-[3-(butylamino)-2-hydroxypropoxy]-3-(propoxymethyl)phenyl]ethanone
CID 53428048
1-[5-fluoro-2-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propan-1-one
CID 20561425
1-[5-amino-2-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propan-1-one
CID 165343405
1-[5-amino-2-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propan-1-one
CID 125483290
1-(2-butylphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 21124908
1-[2-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]-4,6-dimethylphenyl]octan-1-one
CID 98126446
but-2-enedioic acid;1-[4-[2-hydroxy-3-(propylamino)propoxy]-3-(propoxymethyl)phenyl]ethanone
CID 44723712
1-(2-butylphenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 21124907

Frequently Asked Questions

What is the IUPAC name of 1-[3-(heptoxymethyl)-4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propan-1-one?
The IUPAC name of 1-[3-(heptoxymethyl)-4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propan-1-one (CID 97301213) is 1-[3-(heptoxymethyl)-4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propan-1-one.
What is the SMILES notation for 1-[3-(heptoxymethyl)-4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propan-1-one?
The canonical SMILES for 1-[3-(heptoxymethyl)-4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propan-1-one is CCCCCCCOCc1cc(C(=O)CC)ccc1OC[C@H](O)CNC(C)C.
What is the InChIKey of 1-[3-(heptoxymethyl)-4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propan-1-one?
The InChIKey is RBGLYEUZGBWVBB-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H39NO4/c1-5-7-8-9-10-13-27-16-20-14-19(22(26)6-2)11-12-23(20)28-17-21(25)15-24-18(3)4/h11-12,14,18,21,24-25H,5-10,13,15-17H2,1-4H3/t21-/m1/s1.
What are the key properties of 1-[3-(heptoxymethyl)-4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propan-1-one?
1-[3-(heptoxymethyl)-4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propan-1-one has a molecular weight of 393.57 g/mol, XLogP of 4.50, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(heptoxymethyl)-4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propan-1-one is sourced from PubChem (CID 97301213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).