N-[2-[(1S)-1-hydroxy-2-methylpropyl]phenyl]-3-(3-methylbut-2-enoxy)benzamide

C22H27NO3 — CID 97251410

IUPACN-[2-[(1S)-1-hydroxy-2-methylpropyl]phenyl]-3-(3-methylbut-2-enoxy)benzamide
SMILESCC(C)=CCOc1cccc(C(=O)Nc2ccccc2[C@@H](O)C(C)C)c1
InChIInChI=1S/C22H27NO3/c1-15(2)12-13-26-18-9-7-8-17(14-18)22(25)23-20-11-6-5-10-19(20)21(24)16(3)4/h5-12,14,16,21,24H,13H2,1-4H3,(H,23,25)/t21-/m0/s1
InChIKeyBHYJPNSQPBSXOK-NRFANRHFSA-N
MW353.46 g/mol
LogP4.97
Rot. Bonds7

About N-[2-[(1S)-1-hydroxy-2-methylpropyl]phenyl]-3-(3-methylbut-2-enoxy)benzamide

N-[2-[(1S)-1-hydroxy-2-methylpropyl]phenyl]-3-(3-methylbut-2-enoxy)benzamide (PubChem CID 97251410) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is N-[2-[(1S)-1-hydroxy-2-methylpropyl]phenyl]-3-(3-methylbut-2-enoxy)benzamide.

Molecular Properties

Compound NameN-[2-[(1S)-1-hydroxy-2-methylpropyl]phenyl]-3-(3-methylbut-2-enoxy)benzamide
PubChem CID97251410
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC NameN-[2-[(1S)-1-hydroxy-2-methylpropyl]phenyl]-3-(3-methylbut-2-enoxy)benzamide
SMILESCC(C)=CCOc1cccc(C(=O)Nc2ccccc2[C@@H](O)C(C)C)c1
InChIInChI=1S/C22H27NO3/c1-15(2)12-13-26-18-9-7-8-17(14-18)22(25)23-20-11-6-5-10-19(20)21(24)16(3)4/h5-12,14,16,21,24H,13H2,1-4H3,(H,23,25)/t21-/m0/s1
InChIKeyBHYJPNSQPBSXOK-NRFANRHFSA-N
XLogP4.97
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(1S)-1-hydroxy-2-methylpropyl]phenyl]-3-(3-methylbut-2-enoxy)benzamide?
The IUPAC name of N-[2-[(1S)-1-hydroxy-2-methylpropyl]phenyl]-3-(3-methylbut-2-enoxy)benzamide (CID 97251410) is N-[2-[(1S)-1-hydroxy-2-methylpropyl]phenyl]-3-(3-methylbut-2-enoxy)benzamide.
What is the SMILES notation for N-[2-[(1S)-1-hydroxy-2-methylpropyl]phenyl]-3-(3-methylbut-2-enoxy)benzamide?
The canonical SMILES for N-[2-[(1S)-1-hydroxy-2-methylpropyl]phenyl]-3-(3-methylbut-2-enoxy)benzamide is CC(C)=CCOc1cccc(C(=O)Nc2ccccc2[C@@H](O)C(C)C)c1.
What is the InChIKey of N-[2-[(1S)-1-hydroxy-2-methylpropyl]phenyl]-3-(3-methylbut-2-enoxy)benzamide?
The InChIKey is BHYJPNSQPBSXOK-NRFANRHFSA-N. The full InChI is InChI=1S/C22H27NO3/c1-15(2)12-13-26-18-9-7-8-17(14-18)22(25)23-20-11-6-5-10-19(20)21(24)16(3)4/h5-12,14,16,21,24H,13H2,1-4H3,(H,23,25)/t21-/m0/s1.
What are the key properties of N-[2-[(1S)-1-hydroxy-2-methylpropyl]phenyl]-3-(3-methylbut-2-enoxy)benzamide?
N-[2-[(1S)-1-hydroxy-2-methylpropyl]phenyl]-3-(3-methylbut-2-enoxy)benzamide has a molecular weight of 353.46 g/mol, XLogP of 4.97, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1S)-1-hydroxy-2-methylpropyl]phenyl]-3-(3-methylbut-2-enoxy)benzamide is sourced from PubChem (CID 97251410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).