methyl (E)-3-[1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[(Z)-hex-3-enyl]benzimidazol-5-yl]prop-2-enoate

C24H35N3O2 — CID 53363516

IUPACmethyl (E)-3-[1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[(Z)-hex-3-enyl]benzimidazol-5-yl]prop-2-enoate
SMILESCC/C=C\CCc1nc2cc(/C=C/C(=O)OC)ccc2n1CC(C)(C)CN(C)C
InChIInChI=1S/C24H35N3O2/c1-7-8-9-10-11-22-25-20-16-19(13-15-23(28)29-6)12-14-21(20)27(22)18-24(2,3)17-26(4)5/h8-9,12-16H,7,10-11,17-18H2,1-6H3/b9-8-,15-13+
InChIKeyMGGPTDFWOJEYRE-VCDVZAPZSA-N
MW397.56 g/mol
LogP4.71
Rot. Bonds10

About methyl (E)-3-[1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[(Z)-hex-3-enyl]benzimidazol-5-yl]prop-2-enoate

methyl (E)-3-[1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[(Z)-hex-3-enyl]benzimidazol-5-yl]prop-2-enoate (PubChem CID 53363516) has the molecular formula C24H35N3O2 and a molecular weight of 397.56 g/mol. Its IUPAC name is methyl (E)-3-[1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[(Z)-hex-3-enyl]benzimidazol-5-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[(Z)-hex-3-enyl]benzimidazol-5-yl]prop-2-enoate
PubChem CID53363516
Molecular FormulaC24H35N3O2
Molecular Weight397.56 g/mol
Exact Mass397.27
IUPAC Namemethyl (E)-3-[1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[(Z)-hex-3-enyl]benzimidazol-5-yl]prop-2-enoate
SMILESCC/C=C\CCc1nc2cc(/C=C/C(=O)OC)ccc2n1CC(C)(C)CN(C)C
InChIInChI=1S/C24H35N3O2/c1-7-8-9-10-11-22-25-20-16-19(13-15-23(28)29-6)12-14-21(20)27(22)18-24(2,3)17-26(4)5/h8-9,12-16H,7,10-11,17-18H2,1-6H3/b9-8-,15-13+
InChIKeyMGGPTDFWOJEYRE-VCDVZAPZSA-N
XLogP4.71
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 73231663
3-[1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[2-(3-methoxyphenyl)ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 85422002
methyl (E)-3-[2-butyl-1-[2-[ethyl(methyl)amino]ethyl]benzimidazol-5-yl]prop-2-enoate
CID 53363799
methyl (E)-3-[2-butyl-1-[2-(propan-2-ylamino)ethyl]benzimidazol-5-yl]prop-2-enoate
CID 53363247
methyl (E)-3-[2-hexyl-1-[2-(propan-2-ylamino)ethyl]benzimidazol-5-yl]prop-2-enoate
CID 53363348
(E)-3-[2-benzylsulfanyl-1-[3-(dimethylamino)-2,2-dimethylpropyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 11774992
methyl 3-[2-(aminomethyl)-1-methylbenzimidazol-5-yl]prop-2-enoate
CID 68616993
methyl 3-[3-ethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzimidazol-5-yl]prop-2-enoate
CID 123408111
N-hydroxy-3-[1-[2-(methylamino)ethyl]-2-non-6-enylbenzimidazol-5-yl]prop-2-enamide
CID 73231899
2-[2-[(Z)-hex-3-enyl]-5-[(E)-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethenyl]benzimidazol-1-yl]-N,N-dimethylethanamine
CID 71557740
(E)-3-[1-[2-(methylamino)ethyl]-2-[(Z)-non-6-enyl]benzimidazol-5-yl]-N-nitrosoprop-2-enamide
CID 88934392
(E)-3-[1-[2,2-dimethyl-3-(methylamino)propyl]-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 89061370

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[(Z)-hex-3-enyl]benzimidazol-5-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[(Z)-hex-3-enyl]benzimidazol-5-yl]prop-2-enoate (CID 53363516) is methyl (E)-3-[1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[(Z)-hex-3-enyl]benzimidazol-5-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[(Z)-hex-3-enyl]benzimidazol-5-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[(Z)-hex-3-enyl]benzimidazol-5-yl]prop-2-enoate is CC/C=C\CCc1nc2cc(/C=C/C(=O)OC)ccc2n1CC(C)(C)CN(C)C.
What is the InChIKey of methyl (E)-3-[1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[(Z)-hex-3-enyl]benzimidazol-5-yl]prop-2-enoate?
The InChIKey is MGGPTDFWOJEYRE-VCDVZAPZSA-N. The full InChI is InChI=1S/C24H35N3O2/c1-7-8-9-10-11-22-25-20-16-19(13-15-23(28)29-6)12-14-21(20)27(22)18-24(2,3)17-26(4)5/h8-9,12-16H,7,10-11,17-18H2,1-6H3/b9-8-,15-13+.
What are the key properties of methyl (E)-3-[1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[(Z)-hex-3-enyl]benzimidazol-5-yl]prop-2-enoate?
methyl (E)-3-[1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[(Z)-hex-3-enyl]benzimidazol-5-yl]prop-2-enoate has a molecular weight of 397.56 g/mol, XLogP of 4.71, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[(Z)-hex-3-enyl]benzimidazol-5-yl]prop-2-enoate is sourced from PubChem (CID 53363516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).