N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-3-piperidin-1-ylpropanamide

C25H36N4O2 — CID 44589523

IUPACN-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-3-piperidin-1-ylpropanamide
SMILESCC(=O)CCCCC[C@H](NC(=O)CCN1CCCCC1)c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C25H36N4O2/c1-20(30)11-5-2-8-14-22(27-24(31)15-18-29-16-9-4-10-17-29)25-26-19-23(28-25)21-12-6-3-7-13-21/h3,6-7,12-13,19,22H,2,4-5,8-11,14-18H2,1H3,(H,26,28)(H,27,31)/t22-/m0/s1
InChIKeyUKHBEXKFQIFIBM-QFIPXVFZSA-N
MW424.59 g/mol
LogP4.65
Rot. Bonds12

About N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-3-piperidin-1-ylpropanamide

N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-3-piperidin-1-ylpropanamide (PubChem CID 44589523) has the molecular formula C25H36N4O2 and a molecular weight of 424.59 g/mol. Its IUPAC name is N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-3-piperidin-1-ylpropanamide.

Molecular Properties

Compound NameN-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-3-piperidin-1-ylpropanamide
PubChem CID44589523
Molecular FormulaC25H36N4O2
Molecular Weight424.59 g/mol
Exact Mass424.28
IUPAC NameN-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-3-piperidin-1-ylpropanamide
SMILESCC(=O)CCCCC[C@H](NC(=O)CCN1CCCCC1)c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C25H36N4O2/c1-20(30)11-5-2-8-14-22(27-24(31)15-18-29-16-9-4-10-17-29)25-26-19-23(28-25)21-12-6-3-7-13-21/h3,6-7,12-13,19,22H,2,4-5,8-11,14-18H2,1H3,(H,26,28)(H,27,31)/t22-/m0/s1
InChIKeyUKHBEXKFQIFIBM-QFIPXVFZSA-N
XLogP4.65
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 54.65
H-Bond Donors ≤ 52
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)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-3-piperidin-1-ylpropanamide?
The IUPAC name of N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-3-piperidin-1-ylpropanamide (CID 44589523) is N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-3-piperidin-1-ylpropanamide.
What is the SMILES notation for N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-3-piperidin-1-ylpropanamide?
The canonical SMILES for N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-3-piperidin-1-ylpropanamide is CC(=O)CCCCC[C@H](NC(=O)CCN1CCCCC1)c1ncc(-c2ccccc2)[nH]1.
What is the InChIKey of N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-3-piperidin-1-ylpropanamide?
The InChIKey is UKHBEXKFQIFIBM-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H36N4O2/c1-20(30)11-5-2-8-14-22(27-24(31)15-18-29-16-9-4-10-17-29)25-26-19-23(28-25)21-12-6-3-7-13-21/h3,6-7,12-13,19,22H,2,4-5,8-11,14-18H2,1H3,(H,26,28)(H,27,31)/t22-/m0/s1.
What are the key properties of N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-3-piperidin-1-ylpropanamide?
N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-3-piperidin-1-ylpropanamide has a molecular weight of 424.59 g/mol, XLogP of 4.65, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-3-piperidin-1-ylpropanamide is sourced from PubChem (CID 44589523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).