4-[4-[2-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]ethyl]anilino]-N-octylpiperidine-1-carboxamide

C32H48N6O4 — CID 23381343

IUPAC4-[4-[2-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]ethyl]anilino]-N-octylpiperidine-1-carboxamide
SMILESCCCCCCCCNC(=O)N1CCC(Nc2ccc(CCNC[C@H](O)COc3cccc4[nH]c(=O)[nH]c34)cc2)CC1
InChIInChI=1S/C32H48N6O4/c1-2-3-4-5-6-7-18-34-32(41)38-20-16-26(17-21-38)35-25-13-11-24(12-14-25)15-19-33-22-27(39)23-42-29-10-8-9-28-30(29)37-31(40)36-28/h8-14,26-27,33,35,39H,2-7,15-23H2,1H3,(H,34,41)(H2,36,37,40)/t27-/m0/s1
InChIKeyXLWGNSBVVOSOAW-MHZLTWQESA-N
MW580.77 g/mol
LogP4.37
Rot. Bonds17

About 4-[4-[2-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]ethyl]anilino]-N-octylpiperidine-1-carboxamide

4-[4-[2-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]ethyl]anilino]-N-octylpiperidine-1-carboxamide (PubChem CID 23381343) has the molecular formula C32H48N6O4 and a molecular weight of 580.77 g/mol. Its IUPAC name is 4-[4-[2-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]ethyl]anilino]-N-octylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[4-[2-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]ethyl]anilino]-N-octylpiperidine-1-carboxamide
PubChem CID23381343
Molecular FormulaC32H48N6O4
Molecular Weight580.77 g/mol
Exact Mass580.37
IUPAC Name4-[4-[2-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]ethyl]anilino]-N-octylpiperidine-1-carboxamide
SMILESCCCCCCCCNC(=O)N1CCC(Nc2ccc(CCNC[C@H](O)COc3cccc4[nH]c(=O)[nH]c34)cc2)CC1
InChIInChI=1S/C32H48N6O4/c1-2-3-4-5-6-7-18-34-32(41)38-20-16-26(17-21-38)35-25-13-11-24(12-14-25)15-19-33-22-27(39)23-42-29-10-8-9-28-30(29)37-31(40)36-28/h8-14,26-27,33,35,39H,2-7,15-23H2,1H3,(H,34,41)(H2,36,37,40)/t27-/m0/s1
InChIKeyXLWGNSBVVOSOAW-MHZLTWQESA-N
XLogP4.37
TPSA134.51 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.77
LogP ≤ 54.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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 4-[4-[2-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]ethyl]anilino]-N-octylpiperidine-1-carboxamide?
The IUPAC name of 4-[4-[2-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]ethyl]anilino]-N-octylpiperidine-1-carboxamide (CID 23381343) is 4-[4-[2-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]ethyl]anilino]-N-octylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[4-[2-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]ethyl]anilino]-N-octylpiperidine-1-carboxamide?
The canonical SMILES for 4-[4-[2-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]ethyl]anilino]-N-octylpiperidine-1-carboxamide is CCCCCCCCNC(=O)N1CCC(Nc2ccc(CCNC[C@H](O)COc3cccc4[nH]c(=O)[nH]c34)cc2)CC1.
What is the InChIKey of 4-[4-[2-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]ethyl]anilino]-N-octylpiperidine-1-carboxamide?
The InChIKey is XLWGNSBVVOSOAW-MHZLTWQESA-N. The full InChI is InChI=1S/C32H48N6O4/c1-2-3-4-5-6-7-18-34-32(41)38-20-16-26(17-21-38)35-25-13-11-24(12-14-25)15-19-33-22-27(39)23-42-29-10-8-9-28-30(29)37-31(40)36-28/h8-14,26-27,33,35,39H,2-7,15-23H2,1H3,(H,34,41)(H2,36,37,40)/t27-/m0/s1.
What are the key properties of 4-[4-[2-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]ethyl]anilino]-N-octylpiperidine-1-carboxamide?
4-[4-[2-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]ethyl]anilino]-N-octylpiperidine-1-carboxamide has a molecular weight of 580.77 g/mol, XLogP of 4.37, 17 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]ethyl]anilino]-N-octylpiperidine-1-carboxamide is sourced from PubChem (CID 23381343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).