6-[3-(6-amino-1,3-dimethyl-2-oxobenzimidazol-5-yl)oxy-5-propoxyphenoxy]hexylcarbamic acid

C25H34N4O6 — CID 118902387

IUPAC6-[3-(6-amino-1,3-dimethyl-2-oxobenzimidazol-5-yl)oxy-5-propoxyphenoxy]hexylcarbamic acid
SMILESCCCOc1cc(OCCCCCCNC(=O)O)cc(Oc2cc3c(cc2N)n(C)c(=O)n3C)c1
InChIInChI=1S/C25H34N4O6/c1-4-10-33-17-12-18(34-11-8-6-5-7-9-27-24(30)31)14-19(13-17)35-23-16-22-21(15-20(23)26)28(2)25(32)29(22)3/h12-16,27H,4-11,26H2,1-3H3,(H,30,31)
InChIKeyMYKXIINJONAZNP-UHFFFAOYSA-N
MW486.57 g/mol
LogP4.25
Rot. Bonds13

About 6-[3-(6-amino-1,3-dimethyl-2-oxobenzimidazol-5-yl)oxy-5-propoxyphenoxy]hexylcarbamic acid

6-[3-(6-amino-1,3-dimethyl-2-oxobenzimidazol-5-yl)oxy-5-propoxyphenoxy]hexylcarbamic acid (PubChem CID 118902387) has the molecular formula C25H34N4O6 and a molecular weight of 486.57 g/mol. Its IUPAC name is 6-[3-(6-amino-1,3-dimethyl-2-oxobenzimidazol-5-yl)oxy-5-propoxyphenoxy]hexylcarbamic acid.

Molecular Properties

Compound Name6-[3-(6-amino-1,3-dimethyl-2-oxobenzimidazol-5-yl)oxy-5-propoxyphenoxy]hexylcarbamic acid
PubChem CID118902387
Molecular FormulaC25H34N4O6
Molecular Weight486.57 g/mol
Exact Mass486.25
IUPAC Name6-[3-(6-amino-1,3-dimethyl-2-oxobenzimidazol-5-yl)oxy-5-propoxyphenoxy]hexylcarbamic acid
SMILESCCCOc1cc(OCCCCCCNC(=O)O)cc(Oc2cc3c(cc2N)n(C)c(=O)n3C)c1
InChIInChI=1S/C25H34N4O6/c1-4-10-33-17-12-18(34-11-8-6-5-7-9-27-24(30)31)14-19(13-17)35-23-16-22-21(15-20(23)26)28(2)25(32)29(22)3/h12-16,27H,4-11,26H2,1-3H3,(H,30,31)
InChIKeyMYKXIINJONAZNP-UHFFFAOYSA-N
XLogP4.25
TPSA129.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(6-amino-1,3-dimethyl-2-oxobenzimidazol-5-yl)oxy-5-propoxyphenoxy]hexylcarbamic acid?
The IUPAC name of 6-[3-(6-amino-1,3-dimethyl-2-oxobenzimidazol-5-yl)oxy-5-propoxyphenoxy]hexylcarbamic acid (CID 118902387) is 6-[3-(6-amino-1,3-dimethyl-2-oxobenzimidazol-5-yl)oxy-5-propoxyphenoxy]hexylcarbamic acid.
What is the SMILES notation for 6-[3-(6-amino-1,3-dimethyl-2-oxobenzimidazol-5-yl)oxy-5-propoxyphenoxy]hexylcarbamic acid?
The canonical SMILES for 6-[3-(6-amino-1,3-dimethyl-2-oxobenzimidazol-5-yl)oxy-5-propoxyphenoxy]hexylcarbamic acid is CCCOc1cc(OCCCCCCNC(=O)O)cc(Oc2cc3c(cc2N)n(C)c(=O)n3C)c1.
What is the InChIKey of 6-[3-(6-amino-1,3-dimethyl-2-oxobenzimidazol-5-yl)oxy-5-propoxyphenoxy]hexylcarbamic acid?
The InChIKey is MYKXIINJONAZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O6/c1-4-10-33-17-12-18(34-11-8-6-5-7-9-27-24(30)31)14-19(13-17)35-23-16-22-21(15-20(23)26)28(2)25(32)29(22)3/h12-16,27H,4-11,26H2,1-3H3,(H,30,31).
What are the key properties of 6-[3-(6-amino-1,3-dimethyl-2-oxobenzimidazol-5-yl)oxy-5-propoxyphenoxy]hexylcarbamic acid?
6-[3-(6-amino-1,3-dimethyl-2-oxobenzimidazol-5-yl)oxy-5-propoxyphenoxy]hexylcarbamic acid has a molecular weight of 486.57 g/mol, XLogP of 4.25, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(6-amino-1,3-dimethyl-2-oxobenzimidazol-5-yl)oxy-5-propoxyphenoxy]hexylcarbamic acid is sourced from PubChem (CID 118902387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).