N-[(1S)-2-[4-(hydroxymethyl)anilino]-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]hexanamide

C28H32N2O4 — CID 164621835

IUPACN-[(1S)-2-[4-(hydroxymethyl)anilino]-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]hexanamide
SMILESCCCCCC(=O)N[C@H](C(=O)Nc1ccc(CO)cc1)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C28H32N2O4/c1-2-3-5-10-26(32)30-27(28(33)29-24-15-11-21(19-31)12-16-24)23-13-17-25(18-14-23)34-20-22-8-6-4-7-9-22/h4,6-9,11-18,27,31H,2-3,5,10,19-20H2,1H3,(H,29,33)(H,30,32)/t27-/m0/s1
InChIKeyACHJAXAFWMHNCI-MHZLTWQESA-N
MW460.57 g/mol
LogP5.13
Rot. Bonds12

About N-[(1S)-2-[4-(hydroxymethyl)anilino]-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]hexanamide

N-[(1S)-2-[4-(hydroxymethyl)anilino]-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]hexanamide (PubChem CID 164621835) has the molecular formula C28H32N2O4 and a molecular weight of 460.57 g/mol. Its IUPAC name is N-[(1S)-2-[4-(hydroxymethyl)anilino]-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]hexanamide.

Molecular Properties

Compound NameN-[(1S)-2-[4-(hydroxymethyl)anilino]-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]hexanamide
PubChem CID164621835
Molecular FormulaC28H32N2O4
Molecular Weight460.57 g/mol
Exact Mass460.24
IUPAC NameN-[(1S)-2-[4-(hydroxymethyl)anilino]-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]hexanamide
SMILESCCCCCC(=O)N[C@H](C(=O)Nc1ccc(CO)cc1)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C28H32N2O4/c1-2-3-5-10-26(32)30-27(28(33)29-24-15-11-21(19-31)12-16-24)23-13-17-25(18-14-23)34-20-22-8-6-4-7-9-22/h4,6-9,11-18,27,31H,2-3,5,10,19-20H2,1H3,(H,29,33)(H,30,32)/t27-/m0/s1
InChIKeyACHJAXAFWMHNCI-MHZLTWQESA-N
XLogP5.13
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.57
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[(1S)-2-[4-(hydroxymethyl)anilino]-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]hexanamide?
The IUPAC name of N-[(1S)-2-[4-(hydroxymethyl)anilino]-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]hexanamide (CID 164621835) is N-[(1S)-2-[4-(hydroxymethyl)anilino]-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]hexanamide.
What is the SMILES notation for N-[(1S)-2-[4-(hydroxymethyl)anilino]-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]hexanamide?
The canonical SMILES for N-[(1S)-2-[4-(hydroxymethyl)anilino]-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]hexanamide is CCCCCC(=O)N[C@H](C(=O)Nc1ccc(CO)cc1)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of N-[(1S)-2-[4-(hydroxymethyl)anilino]-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]hexanamide?
The InChIKey is ACHJAXAFWMHNCI-MHZLTWQESA-N. The full InChI is InChI=1S/C28H32N2O4/c1-2-3-5-10-26(32)30-27(28(33)29-24-15-11-21(19-31)12-16-24)23-13-17-25(18-14-23)34-20-22-8-6-4-7-9-22/h4,6-9,11-18,27,31H,2-3,5,10,19-20H2,1H3,(H,29,33)(H,30,32)/t27-/m0/s1.
What are the key properties of N-[(1S)-2-[4-(hydroxymethyl)anilino]-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]hexanamide?
N-[(1S)-2-[4-(hydroxymethyl)anilino]-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]hexanamide has a molecular weight of 460.57 g/mol, XLogP of 5.13, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[4-(hydroxymethyl)anilino]-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]hexanamide is sourced from PubChem (CID 164621835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).