methyl 2-[4-[2-(3-hexadecyl-2-iminobenzimidazol-1-yl)acetyl]phenoxy]acetate

C34H49N3O4 — CID 3254270

IUPACmethyl 2-[4-[2-(3-hexadecyl-2-iminobenzimidazol-1-yl)acetyl]phenoxy]acetate
SMILES[H]/N=c1\n(CCCCCCCCCCCCCCCC)c2ccccc2n1CC(=O)c1ccc(OCC(=O)OC)cc1
InChIInChI=1S/C34H49N3O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-25-36-30-19-16-17-20-31(30)37(34(36)35)26-32(38)28-21-23-29(24-22-28)41-27-33(39)40-2/h16-17,19-24,35H,3-15,18,25-27H2,1-2H3/b35-34+
InChIKeyHNEVQWDKDYCGSR-XAHDOWKMSA-N
MW563.78 g/mol
LogP7.84
Rot. Bonds21

About methyl 2-[4-[2-(3-hexadecyl-2-iminobenzimidazol-1-yl)acetyl]phenoxy]acetate

methyl 2-[4-[2-(3-hexadecyl-2-iminobenzimidazol-1-yl)acetyl]phenoxy]acetate (PubChem CID 3254270) has the molecular formula C34H49N3O4 and a molecular weight of 563.78 g/mol. Its IUPAC name is methyl 2-[4-[2-(3-hexadecyl-2-iminobenzimidazol-1-yl)acetyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-(3-hexadecyl-2-iminobenzimidazol-1-yl)acetyl]phenoxy]acetate
PubChem CID3254270
Molecular FormulaC34H49N3O4
Molecular Weight563.78 g/mol
Exact Mass563.37
IUPAC Namemethyl 2-[4-[2-(3-hexadecyl-2-iminobenzimidazol-1-yl)acetyl]phenoxy]acetate
SMILES[H]/N=c1\n(CCCCCCCCCCCCCCCC)c2ccccc2n1CC(=O)c1ccc(OCC(=O)OC)cc1
InChIInChI=1S/C34H49N3O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-25-36-30-19-16-17-20-31(30)37(34(36)35)26-32(38)28-21-23-29(24-22-28)41-27-33(39)40-2/h16-17,19-24,35H,3-15,18,25-27H2,1-2H3/b35-34+
InChIKeyHNEVQWDKDYCGSR-XAHDOWKMSA-N
XLogP7.84
TPSA86.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.78
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[4-[2-(3-hexadecyl-2-iminobenzimidazol-1-yl)acetyl]phenoxy]acetate with MolForge

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Related Compounds

(2R)-1-(3-heptyl-2-iminobenzimidazol-1-yl)-3-phenoxypropan-2-ol
CID 98123592
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3-heptyl-2-iminobenzimidazol-1-yl)ethanone;hydrobromide
CID 44889171
(2R)-1-(3-hexyl-2-iminobenzimidazol-1-yl)-3-(4-methylphenoxy)propan-2-ol
CID 28821718
2-(2-imino-3-propylbenzimidazol-1-yl)-1-(4-nitrophenyl)ethanone
CID 745106
1-(4-ethylphenyl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanone
CID 86579058
diethyl-[2-[2-imino-3-(2-methoxy-2-oxoethyl)benzimidazol-1-yl]ethyl]azanium
CID 5029619
hydron;methyl 2-(3-ethyl-2-iminobenzimidazol-1-yl)acetate;bromide
CID 658288
2-(2-imino-3-methylbenzimidazol-1-yl)-1-[4-(trifluoromethoxy)phenyl]ethanone
CID 58986215
methyl 2-[2-(2-imino-3-propylbenzimidazol-1-yl)acetyl]benzoate;hydrobromide
CID 44889409
(2S)-1-(3-butyl-2-iminobenzimidazol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol
CID 28593377
ethyl 2-[2-imino-3-[2-(4-methylphenoxy)ethyl]benzimidazol-1-yl]acetate
CID 35215833
1-(3,5-difluorophenyl)-2-(2-imino-3-propylbenzimidazol-1-yl)ethanone
CID 118052875

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-(3-hexadecyl-2-iminobenzimidazol-1-yl)acetyl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[2-(3-hexadecyl-2-iminobenzimidazol-1-yl)acetyl]phenoxy]acetate (CID 3254270) is methyl 2-[4-[2-(3-hexadecyl-2-iminobenzimidazol-1-yl)acetyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[2-(3-hexadecyl-2-iminobenzimidazol-1-yl)acetyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[2-(3-hexadecyl-2-iminobenzimidazol-1-yl)acetyl]phenoxy]acetate is [H]/N=c1\n(CCCCCCCCCCCCCCCC)c2ccccc2n1CC(=O)c1ccc(OCC(=O)OC)cc1.
What is the InChIKey of methyl 2-[4-[2-(3-hexadecyl-2-iminobenzimidazol-1-yl)acetyl]phenoxy]acetate?
The InChIKey is HNEVQWDKDYCGSR-XAHDOWKMSA-N. The full InChI is InChI=1S/C34H49N3O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-25-36-30-19-16-17-20-31(30)37(34(36)35)26-32(38)28-21-23-29(24-22-28)41-27-33(39)40-2/h16-17,19-24,35H,3-15,18,25-27H2,1-2H3/b35-34+.
What are the key properties of methyl 2-[4-[2-(3-hexadecyl-2-iminobenzimidazol-1-yl)acetyl]phenoxy]acetate?
methyl 2-[4-[2-(3-hexadecyl-2-iminobenzimidazol-1-yl)acetyl]phenoxy]acetate has a molecular weight of 563.78 g/mol, XLogP of 7.84, 21 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-(3-hexadecyl-2-iminobenzimidazol-1-yl)acetyl]phenoxy]acetate is sourced from PubChem (CID 3254270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).