5-amino-4-methyl-6-octadecylbenzimidazol-2-one

C26H43N3O — CID 57121496

IUPAC5-amino-4-methyl-6-octadecylbenzimidazol-2-one
SMILESCCCCCCCCCCCCCCCCCCc1cc2c(c(C)c1N)=NC(=O)N=2
InChIInChI=1S/C26H43N3O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20-23-25(21(2)24(22)27)29-26(30)28-23/h20H,3-19,27H2,1-2H3
InChIKeyRZZUQXBLSMDIAD-UHFFFAOYSA-N
MW413.65 g/mol
LogP6.75
Rot. Bonds17

About 5-amino-4-methyl-6-octadecylbenzimidazol-2-one

5-amino-4-methyl-6-octadecylbenzimidazol-2-one (PubChem CID 57121496) has the molecular formula C26H43N3O and a molecular weight of 413.65 g/mol. Its IUPAC name is 5-amino-4-methyl-6-octadecylbenzimidazol-2-one.

Molecular Properties

Compound Name5-amino-4-methyl-6-octadecylbenzimidazol-2-one
PubChem CID57121496
Molecular FormulaC26H43N3O
Molecular Weight413.65 g/mol
Exact Mass413.34
IUPAC Name5-amino-4-methyl-6-octadecylbenzimidazol-2-one
SMILESCCCCCCCCCCCCCCCCCCc1cc2c(c(C)c1N)=NC(=O)N=2
InChIInChI=1S/C26H43N3O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20-23-25(21(2)24(22)27)29-26(30)28-23/h20H,3-19,27H2,1-2H3
InChIKeyRZZUQXBLSMDIAD-UHFFFAOYSA-N
XLogP6.75
TPSA67.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.65
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-amino-3,5-dihexylphenyl)sulfanyloxysulfanyl-2,6-dihexylaniline
CID 18450517
3-(5-amino-2-hexylphenyl)-4-hexylaniline
CID 69236433
4-dodecyl-6-methylbenzene-1,3-diamine
CID 70404899
1-decyl-2,3,4,5-tetramethylbenzene
CID 150356555
2-butyl-6-octylaniline
CID 154074002
2-undecylnaphthalene-1,4-diamine
CID 151031394
2,4-dihexyl-3-methylaniline
CID 174875923
3-methyl-4-octylaniline
CID 139523093
3-decyl-2-methylcyclohepta-2,4,6-trien-1-one
CID 159745540
2-methyl-3-octylcyclohepta-2,4,6-trien-1-one
CID 159745539
2,3-dimethyl-1,4-dipentylbenzene
CID 54478491
2-amino-4-hexyl-1H-pyrimidin-6-one
CID 156874763

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-methyl-6-octadecylbenzimidazol-2-one?
The IUPAC name of 5-amino-4-methyl-6-octadecylbenzimidazol-2-one (CID 57121496) is 5-amino-4-methyl-6-octadecylbenzimidazol-2-one.
What is the SMILES notation for 5-amino-4-methyl-6-octadecylbenzimidazol-2-one?
The canonical SMILES for 5-amino-4-methyl-6-octadecylbenzimidazol-2-one is CCCCCCCCCCCCCCCCCCc1cc2c(c(C)c1N)=NC(=O)N=2.
What is the InChIKey of 5-amino-4-methyl-6-octadecylbenzimidazol-2-one?
The InChIKey is RZZUQXBLSMDIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N3O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20-23-25(21(2)24(22)27)29-26(30)28-23/h20H,3-19,27H2,1-2H3.
What are the key properties of 5-amino-4-methyl-6-octadecylbenzimidazol-2-one?
5-amino-4-methyl-6-octadecylbenzimidazol-2-one has a molecular weight of 413.65 g/mol, XLogP of 6.75, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-methyl-6-octadecylbenzimidazol-2-one is sourced from PubChem (CID 57121496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).