N-[(4-hydroxy-3-methoxyphenyl)methyl]-7-phenylheptanamide

C21H27NO3 — CID 3064580

IUPACN-[(4-hydroxy-3-methoxyphenyl)methyl]-7-phenylheptanamide
SMILESCOc1cc(CNC(=O)CCCCCCc2ccccc2)ccc1O
InChIInChI=1S/C21H27NO3/c1-25-20-15-18(13-14-19(20)23)16-22-21(24)12-8-3-2-5-9-17-10-6-4-7-11-17/h4,6-7,10-11,13-15,23H,2-3,5,8-9,12,16H2,1H3,(H,22,24)
InChIKeyONAHJHLNXUYDHS-UHFFFAOYSA-N
MW341.45 g/mol
LogP4.21
Rot. Bonds10

About N-[(4-hydroxy-3-methoxyphenyl)methyl]-7-phenylheptanamide

N-[(4-hydroxy-3-methoxyphenyl)methyl]-7-phenylheptanamide (PubChem CID 3064580) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is N-[(4-hydroxy-3-methoxyphenyl)methyl]-7-phenylheptanamide.

Molecular Properties

Compound NameN-[(4-hydroxy-3-methoxyphenyl)methyl]-7-phenylheptanamide
PubChem CID3064580
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC NameN-[(4-hydroxy-3-methoxyphenyl)methyl]-7-phenylheptanamide
SMILESCOc1cc(CNC(=O)CCCCCCc2ccccc2)ccc1O
InChIInChI=1S/C21H27NO3/c1-25-20-15-18(13-14-19(20)23)16-22-21(24)12-8-3-2-5-9-17-10-6-4-7-11-17/h4,6-7,10-11,13-15,23H,2-3,5,8-9,12,16H2,1H3,(H,22,24)
InChIKeyONAHJHLNXUYDHS-UHFFFAOYSA-N
XLogP4.21
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxy-3-methoxyphenyl)methyl]-7-phenylheptanamide?
The IUPAC name of N-[(4-hydroxy-3-methoxyphenyl)methyl]-7-phenylheptanamide (CID 3064580) is N-[(4-hydroxy-3-methoxyphenyl)methyl]-7-phenylheptanamide.
What is the SMILES notation for N-[(4-hydroxy-3-methoxyphenyl)methyl]-7-phenylheptanamide?
The canonical SMILES for N-[(4-hydroxy-3-methoxyphenyl)methyl]-7-phenylheptanamide is COc1cc(CNC(=O)CCCCCCc2ccccc2)ccc1O.
What is the InChIKey of N-[(4-hydroxy-3-methoxyphenyl)methyl]-7-phenylheptanamide?
The InChIKey is ONAHJHLNXUYDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3/c1-25-20-15-18(13-14-19(20)23)16-22-21(24)12-8-3-2-5-9-17-10-6-4-7-11-17/h4,6-7,10-11,13-15,23H,2-3,5,8-9,12,16H2,1H3,(H,22,24).
What are the key properties of N-[(4-hydroxy-3-methoxyphenyl)methyl]-7-phenylheptanamide?
N-[(4-hydroxy-3-methoxyphenyl)methyl]-7-phenylheptanamide has a molecular weight of 341.45 g/mol, XLogP of 4.21, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxy-3-methoxyphenyl)methyl]-7-phenylheptanamide is sourced from PubChem (CID 3064580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).