5-[2-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]-1,3-dihydrobenzimidazol-2-one

C28H40N4O3 — CID 22877927

IUPAC5-[2-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]-1,3-dihydrobenzimidazol-2-one
SMILESCCCN(CCCCCCNCCc1ccc2[nH]c(=O)[nH]c2c1)[C@H]1CCc2c(ccc(O)c2O)C1
InChIInChI=1S/C28H40N4O3/c1-2-16-32(22-9-10-23-21(19-22)8-12-26(33)27(23)34)17-6-4-3-5-14-29-15-13-20-7-11-24-25(18-20)31-28(35)30-24/h7-8,11-12,18,22,29,33-34H,2-6,9-10,13-17,19H2,1H3,(H2,30,31,35)/t22-/m0/s1
InChIKeyKYCSUNCYPFYSLA-QFIPXVFZSA-N
MW480.65 g/mol
LogP4.23
Rot. Bonds13

About 5-[2-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]-1,3-dihydrobenzimidazol-2-one

5-[2-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 22877927) has the molecular formula C28H40N4O3 and a molecular weight of 480.65 g/mol. Its IUPAC name is 5-[2-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[2-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]-1,3-dihydrobenzimidazol-2-one
PubChem CID22877927
Molecular FormulaC28H40N4O3
Molecular Weight480.65 g/mol
Exact Mass480.31
IUPAC Name5-[2-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]-1,3-dihydrobenzimidazol-2-one
SMILESCCCN(CCCCCCNCCc1ccc2[nH]c(=O)[nH]c2c1)[C@H]1CCc2c(ccc(O)c2O)C1
InChIInChI=1S/C28H40N4O3/c1-2-16-32(22-9-10-23-21(19-22)8-12-26(33)27(23)34)17-6-4-3-5-14-29-15-13-20-7-11-24-25(18-20)31-28(35)30-24/h7-8,11-12,18,22,29,33-34H,2-6,9-10,13-17,19H2,1H3,(H2,30,31,35)/t22-/m0/s1
InChIKeyKYCSUNCYPFYSLA-QFIPXVFZSA-N
XLogP4.23
TPSA104.38 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.65
LogP ≤ 54.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[2-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]-1,3-dihydrobenzimidazol-2-one (CID 22877927) is 5-[2-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[2-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[2-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]-1,3-dihydrobenzimidazol-2-one is CCCN(CCCCCCNCCc1ccc2[nH]c(=O)[nH]c2c1)[C@H]1CCc2c(ccc(O)c2O)C1.
What is the InChIKey of 5-[2-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is KYCSUNCYPFYSLA-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H40N4O3/c1-2-16-32(22-9-10-23-21(19-22)8-12-26(33)27(23)34)17-6-4-3-5-14-29-15-13-20-7-11-24-25(18-20)31-28(35)30-24/h7-8,11-12,18,22,29,33-34H,2-6,9-10,13-17,19H2,1H3,(H2,30,31,35)/t22-/m0/s1.
What are the key properties of 5-[2-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]-1,3-dihydrobenzimidazol-2-one?
5-[2-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 480.65 g/mol, XLogP of 4.23, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 22877927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).