CID 59531103

C23H35N2O4 — CID 59531103

IUPAC—
SMILESCCCCCCCC(=O)N[C@@H]([CH]c1ccc2c(c1)OCCO2)CN1CC[C@@H](O)C1
InChIInChI=1S/C23H35N2O4/c1-2-3-4-5-6-7-23(27)24-19(16-25-11-10-20(26)17-25)14-18-8-9-21-22(15-18)29-13-12-28-21/h8-9,14-15,19-20,26H,2-7,10-13,16-17H2,1H3,(H,24,27)/t19-,20+/m0/s1
InChIKeyXJFZFPWAFUDCGK-VQTJNVASSA-N
MW403.54 g/mol
LogP2.92
Rot. Bonds11

About CID 59531103

CID 59531103 (PubChem CID 59531103) has the molecular formula C23H35N2O4 and a molecular weight of 403.54 g/mol.

Molecular Properties

Compound NameCID 59531103
PubChem CID59531103
Molecular FormulaC23H35N2O4
Molecular Weight403.54 g/mol
Exact Mass403.26
IUPAC Name—
SMILESCCCCCCCC(=O)N[C@@H]([CH]c1ccc2c(c1)OCCO2)CN1CC[C@@H](O)C1
InChIInChI=1S/C23H35N2O4/c1-2-3-4-5-6-7-23(27)24-19(16-25-11-10-20(26)17-25)14-18-8-9-21-22(15-18)29-13-12-28-21/h8-9,14-15,19-20,26H,2-7,10-13,16-17H2,1H3,(H,24,27)/t19-,20+/m0/s1
InChIKeyXJFZFPWAFUDCGK-VQTJNVASSA-N
XLogP2.92
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.54
LogP ≤ 52.92
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

CID 59530892
CID 59530892
N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-fluoropyrrolidin-1-yl)-1-hydroxypropan-2-yl]octanamide
CID 58369370
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3S)-3-fluoropyrrolidin-1-yl]-1-hydroxypropan-2-yl]octanamide;molecular hydrogen
CID 160964534
N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]octanamide
CID 70230572
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(4-methylpiperidin-1-yl)propan-2-yl]octanamide;methane
CID 160876925
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(3-hydroxypyrrolidin-1-yl)propan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide
CID 118402981
N-[(1S,2R)-3-(3-azabicyclo[3.1.0]hexan-3-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxypropan-2-yl]octanamide
CID 148936737
N-[(1S,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]nonanamide
CID 59280122
N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-[(2R)-2-methylpyrrolidin-1-yl]propan-2-yl]octanamide
CID 71140785
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(methoxymethyl)pyrrolidin-1-yl]propan-2-yl]octanamide
CID 91306197
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-5-pyrrolidin-1-ylpentan-3-yl]octanamide
CID 142458543
N-[(1S,2R)-1-(cyclopentylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxyethyl]octanamide
CID 89296331

Frequently Asked Questions

What is the IUPAC name of CID 59531103?
The IUPAC name of CID 59531103 (CID 59531103) is not available.
What is the SMILES notation for CID 59531103?
The canonical SMILES for CID 59531103 is CCCCCCCC(=O)N[C@@H]([CH]c1ccc2c(c1)OCCO2)CN1CC[C@@H](O)C1.
What is the InChIKey of CID 59531103?
The InChIKey is XJFZFPWAFUDCGK-VQTJNVASSA-N. The full InChI is InChI=1S/C23H35N2O4/c1-2-3-4-5-6-7-23(27)24-19(16-25-11-10-20(26)17-25)14-18-8-9-21-22(15-18)29-13-12-28-21/h8-9,14-15,19-20,26H,2-7,10-13,16-17H2,1H3,(H,24,27)/t19-,20+/m0/s1.
What are the key properties of CID 59531103?
CID 59531103 has a molecular weight of 403.54 g/mol, XLogP of 2.92, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59531103 is sourced from PubChem (CID 59531103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).